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编号: 543503
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-{5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.938273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0192962
• LogD (pH = 7.4): 1.7908432
• Log P: 1.8384773
• 摩尔折射率: 103.3409 cm^3
• 极化性: 39.70898 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4