3-{5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 543503
• Molecular Formular: C20H19N7
• Molecular Mass: 357.41176
• Monoisotopic Mass: 357.17019364
• SMILES: n1n(cc(n1)CN1C(c2c([nH]cn2)CC1)c1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H19N7/c1-2-6-17(7-3-1)27-13-16(24-25-27)12-26-10-8-18-19(23-14-22-18)20(26)15-5-4-9-21-11-15/h1-7,9,11,13-14,20H,8,10,12H2,(H,22,23)
• InChIKey: VZRVZGXRSUNDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC Traditional name: 3-{5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• Synonyms: 5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0192962
• LogD (pH = 7.4): 1.7908432
• Log P: 1.8384773
• Molar Refractivity: 103.3409 cm^3
• Polarizability: 39.70898 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -0.96
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4