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

• ChemBase编号: 772306
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H26N6O3S/c16-12-3-5-13(6-4-12)21-11-14(18-19-21)15(22)17-7-10-25(23,24)20-8-1-2-9-20/h11-13H,1-10,16H2,(H,17,22)/t12-,13+
• InChIKey: SQIATECWMCNMMW-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9432335
• LogD (pH = 7.4): -3.6549788
• Log P: -1.0881625
• 摩尔折射率: 104.8188 cm^3
• 极化性: 36.61756 Å^3
• 极化表面积: 123.21 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: -0.98
• LOG S: -2.37
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 5