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

• ChemBase编号: 458421
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H24N6OS/c1-3-13-15(24-10(2)19-13)8-18-16(23)14-9-22(21-20-14)12-6-4-11(17)5-7-12/h9,11-12H,3-8,17H2,1-2H3,(H,18,23)/t11-,12+
• InChIKey: BEQGWKVARGMCRT-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7724711
• LogD (pH = 7.4): -1.482205
• Log P: 1.059108
• 摩尔折射率: 104.5269 cm^3
• 极化性: 35.49396 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.27
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5