N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 821535
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCn1nnc(c1)C
• InChI: InChI=1S/C14H22N8O/c1-10-8-21(19-17-10)7-6-16-14(23)13-9-22(20-18-13)12-4-2-11(15)3-5-12/h8-9,11-12H,2-7,15H2,1H3,(H,16,23)/t11-,12+
• InChIKey: IFQUEYVIZABENL-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2617276
• LogD (pH = 7.4): -2.9734526
• Log P: -0.4072364
• 摩尔折射率: 107.2036 cm^3
• 极化性: 31.919056 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.83
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5