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

• ChemBase编号: 771301
• 分子式: C21H18ClN7O
• 平均质量: 419.86692
• 单一同位素质量: 419.12613591
• SMILES: N1(C(=O)c2nnn(c2)Cc2c(Cl)cccc2)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)[nH]cn2)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H18ClN7O/c22-16-6-2-1-4-15(16)11-28-12-18(26-27-28)21(30)29-9-7-17-19(25-13-24-17)20(29)14-5-3-8-23-10-14/h1-6,8,10,12-13,20H,7,9,11H2,(H,24,25)
• InChIKey: JCGUSNZDBCEYEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.117254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5567464
• LogD (pH = 7.4): 2.173981
• Log P: 2.1948745
• 摩尔折射率: 123.5382 cm^3
• 极化性: 42.25622 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4