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

• ChemBase编号: 327408
• 分子式: C13H24N6O3S
• 平均质量: 344.43306
• 单一同位素质量: 344.16305966
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H24N6O3S/c1-18(23(2,21)22)8-7-15-13(20)12-9-19(17-16-12)11-5-3-10(14)4-6-11/h9-11H,3-8,14H2,1-2H3,(H,15,20)/t10-,11+
• InChIKey: UIIGAZCSQSLUMB-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.50122
• LogD (pH = 7.4): -4.2129645
• Log P: -1.6461735
• 摩尔折射率: 97.154 cm^3
• 极化性: 33.675526 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: -1.42
• LOG S: -1.81
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 5