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

• ChemBase ID: 687986
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: n1(c2c(CNC(=O)Cc3n[nH]c4c3cccc4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H18N6O/c29-21(12-19-16-7-1-2-8-17(16)26-27-19)24-13-15-6-5-11-23-22(15)28-14-25-18-9-3-4-10-20(18)28/h1-11,14H,12-13H2,(H,24,29)(H,26,27)
• InChIKey: WWNDSFHFPZXQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8611214
• LogD (pH = 7.4): 3.0035417
• Log P: 3.0057907
• Molar Refractivity: 120.4009 cm^3
• Polarizability: 44.021442 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -4.64
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5