1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 475978
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H28N8O/c27-18(20-12-17-23-22-16-7-2-1-5-10-26(16)17)15-13-25(24-21-15)11-8-14-6-3-4-9-19-14/h13-14,19H,1-12H2,(H,20,27)
• InChIKey: WWWUPOSXVDVPDU-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,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6128025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.965687
• LogD (pH = 7.4): -2.5482142
• Log P: 0.08046859
• 摩尔折射率: 114.8688 cm^3
• 极化性: 38.451736 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: -0.21
• LOG S: -3.05
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6