1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 774293
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C21H29N5O/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)23-21(27)20-13-26(25-24-20)19-10-8-18(22)9-11-19/h6-7,12-14,18-19H,2-5,8-11,22H2,1H3,(H,23,27)/t14?,18-,19+
• InChIKey: CTEOGSIPTBJLTG-WUUXGELPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3514952
• LogD (pH = 7.4): 0.6393773
• Log P: 3.2214787
• 摩尔折射率: 117.7763 cm^3
• 极化性: 40.624172 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4