1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 365006
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H26N8O/c26-17(19-11-16-22-21-15-6-2-4-9-25(15)16)14-12-24(23-20-14)10-7-13-5-1-3-8-18-13/h12-13,18H,1-11H2,(H,19,26)
• InChIKey: MKGFDQMAVDICAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperidin-2-ylethyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.612789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4102554
• LogD (pH = 7.4): -2.9927828
• Log P: -0.3641025
• 摩尔折射率: 110.2678 cm^3
• 极化性: 36.61941 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.47
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6