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

• ChemBase编号: 662451
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1nc(cs1)C(C)C
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H22N4OS/c1-11(2)14-10-24-18(21-14)17(23)19-9-16-20-13-7-5-6-8-15(13)22(16)12(3)4/h5-8,10-12H,9H2,1-4H3,(H,19,23)
• InChIKey: GTOGELVXDSHPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4548318
• LogD (pH = 7.4): 3.538555
• Log P: 3.539749
• 摩尔折射率: 95.4258 cm^3
• 极化性: 37.587048 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.39
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5