5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 715922
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2[nH]c(=O)[nH]c2cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-19(13-6-7-16-17(10-13)22-20(27)21-16)25-9-8-15-14(11-25)18(24-23-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,23,24)(H2,21,22,27)
• InChIKey: LTFNSGBVLBTGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.498738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2362297
• LogD (pH = 7.4): 2.2363183
• Log P: 2.2363226
• Molar Refractivity: 105.2283 cm^3
• Polarizability: 38.72829 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.43
• LOG S: -3.04
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 2