4-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 376448
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H24N4OS/c1-10(2)8-20-9-17-6-13(20)7-18-15(21)14-12(5)19-16(22-14)11(3)4/h6,9-11H,7-8H2,1-5H3,(H,18,21)
• InChIKey: DCEAVMMZMLOZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8554144
• LogD (pH = 7.4): 2.2982104
• Log P: 2.330735
• 摩尔折射率: 89.345 cm^3
• 极化性: 33.708626 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6