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

• ChemBase编号: 552413
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2nc(sc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H24N6O2S/c1-10(2)18-16(24)14-8-23(22-21-14)13-6-4-12(5-7-13)20-17(25)15-9-26-11(3)19-15/h8-10,12-13H,4-7H2,1-3H3,(H,18,24)(H,20,25)/t12-,13+
• InChIKey: BEKWIUPRUXTDLD-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-(2-methyl-1,3-thiazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-(2-methyl-1,3-thiazole-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-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: 11.842851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4001755
• LogD (pH = 7.4): 1.4001648
• Log P: 1.4001788
• 摩尔折射率: 109.8215 cm^3
• 极化性: 36.96267 Å^3
• 极化表面积: 101.8 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: 2.65
• LOG S: -5.43
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4