N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 350682
• 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)NC(c1ncnn1C)C
• Canonical SMILES: CC(c1ncnn1C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C14H22N8O/c1-9(13-16-8-17-21(13)2)18-14(23)12-7-22(20-19-12)11-5-3-10(15)4-6-11/h7-11H,3-6,15H2,1-2H3,(H,18,23)/t9?,10-,11+
• InChIKey: UHVNPBSFNSHISH-FGWVZKOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1340928
• LogD (pH = 7.4): -2.8457067
• Log P: -0.2824882
• 摩尔折射率: 107.7737 cm^3
• 极化性: 31.908287 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: -1.68
• LOG S: -1.4
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4