N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 326971
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H20N4OS/c1-3-4-17-21-16(12-24-17)18(23)20-11-14-5-7-15(8-6-14)22-10-9-19-13(22)2/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
• InChIKey: TZGKUGGPKQGCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0188875
• LogD (pH = 7.4): 2.836859
• Log P: 2.971077
• 摩尔折射率: 105.5398 cm^3
• 极化性: 36.67255 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: 2.91
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6