C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NN(C=C3C4=C5C=CNC5=NC=C4)CC(=O)O
CAS: 942919-22-4
名称: 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetic acid
SMILES: C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NN(C=C3C4=C5C=CNC5=NC=C4)CC(=O)O

Molecular Processing

Molecular formula
C25H20N6O3
Molecular weight
452.47
Exact mass
452.1597
XLogP
4.82
TPSA
124.93
H-bond donors
4
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
34
Rings
5
Aromatic rings
5
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.04
Molar refractivity
129.47

Supplementary Information

InChIKey: NCJFOQJNFQZJRL-UHFFFAOYSA-N
同義語
SCHEMBL4306854NCJFOQJNFQZJRL-UHFFFAOYSA-NDB-148087[3-(4-{[(phenylamino)carbonyl]amino}phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-1-yl]acetic acid2-(3-(4-(3-Phenylureido)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-1-yl)acetic acid942919-22-4
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