N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 322547
• Molecular Formular: C21H16N6O
• Molecular Mass: 368.39134
• Monoisotopic Mass: 368.13855916
• SMILES: n1(c2c(CNC(=O)c3n[nH]c4c3cccc4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H16N6O/c28-21(19-15-7-1-2-8-16(15)25-26-19)23-12-14-6-5-11-22-20(14)27-13-24-17-9-3-4-10-18(17)27/h1-11,13H,12H2,(H,23,28)(H,25,26)
• InChIKey: QZEPAGRWZDXIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8809083
• LogD (pH = 7.4): 3.0171082
• Log P: 3.0256252
• Molar Refractivity: 116.3495 cm^3
• Polarizability: 41.967728 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -5.52
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4