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

• ChemBase编号: 557033
• 分子式: C12H22N6O3S
• 平均质量: 330.40648
• 单一同位素质量: 330.14740959
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C12H22N6O3S/c1-14-22(20,21)7-6-15-12(19)11-8-18(17-16-11)10-4-2-9(13)3-5-10/h8-10,14H,2-7,13H2,1H3,(H,15,19)/t9-,10+
• InChIKey: MMOTUYVMMCGEMY-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(methylsulfamoyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{2-[(methylamino)sulfonyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.433677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5726676
• LogD (pH = 7.4): -4.282859
• Log P: -1.784667
• 摩尔折射率: 92.3811 cm^3
• 极化性: 31.851706 Å^3
• 极化表面积: 132.0 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: 3
• Log P: -2.2
• LOG S: -1.04
• 极化表面积: 132.0 Å^2
• 可自由旋转的化学键: 5