N-(2-methylpropyl)-1-[(1s,4s)-4-(2-methyl-1,3-thiazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 853746
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2nc(sc2)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H26N6O2S/c1-11(2)8-19-17(25)15-9-24(23-22-15)14-6-4-13(5-7-14)21-18(26)16-10-27-12(3)20-16/h9-11,13-14H,4-8H2,1-3H3,(H,19,25)(H,21,26)/t13-,14+
• InChIKey: VFQXEDLEFWDZOX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-(2-methyl-1,3-thiazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-(2-methyl-1,3-thiazole-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-(cis-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8710957
• LogD (pH = 7.4): 1.8710806
• Log P: 1.871099
• 摩尔折射率: 114.3983 cm^3
• 极化性: 38.790028 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.82
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5