4-{[2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 789901
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H25N7O/c29-21(20-25-24-18-5-1-2-12-28(18)20)27-11-3-4-17(15-27)19-23-10-13-26(19)14-16-6-8-22-9-7-16/h6-10,13,17H,1-5,11-12,14-15H2
• InChIKey: RPMZNPVVPRLYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 3-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1668717
• LogD (pH = 7.4): 0.71717334
• Log P: 0.748855
• 摩尔折射率: 110.8018 cm^3
• 极化性: 40.952183 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -0.28
• LOG S: -1.82
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4