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

• ChemBase编号: 345550
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H24N8O/c1-10-18-11(2)22(20-10)8-7-17-15(24)14-9-23(21-19-14)13-5-3-12(16)4-6-13/h9,12-13H,3-8,16H2,1-2H3,(H,17,24)/t12-,13+
• InChIKey: DFTHIQAWFRQPDZ-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5320697
• LogD (pH = 7.4): -3.1488981
• Log P: -0.50359446
• 摩尔折射率: 112.4943 cm^3
• 极化性: 33.664932 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: -1.6
• LOG S: -1.57
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5