1-[(1s,4s)-4-aminocyclohexyl]-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: 523939
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H24N8O/c17-11-4-6-12(7-5-11)24-10-13(19-22-24)16(25)18-9-15-21-20-14-3-1-2-8-23(14)15/h10-12H,1-9,17H2,(H,18,25)/t11-,12+
• InChIKey: AOSOKLMDTJCXNG-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-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-[(1s,4s)-4-aminocyclohexyl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-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: 11.608441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5051367
• LogD (pH = 7.4): -3.2159753
• Log P: -0.66968983
• 摩尔折射率: 105.207 cm^3
• 极化性: 34.788227 Å^3
• 极化表面积: 116.54 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: 2
• Log P: -1.33
• LOG S: -1.89
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4