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

• ChemBase编号: 414756
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: N1(C(=O)c2nnn(c2)C2CCCCC2)C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(17-12-27(25-24-17)15-4-2-1-3-5-15)26-11-8-16-18(23-13-22-16)19(26)14-6-9-21-10-7-14/h6-7,9-10,12-13,15,19H,1-5,8,11H2,(H,22,23)
• InChIKey: FFJPKTIMJFIABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0947902
• LogD (pH = 7.4): 1.6278305
• Log P: 1.6407634
• 摩尔折射率: 115.3761 cm^3
• 极化性: 39.258537 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -1.42
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3