4-ethyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 774232
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C16H24N4OS/c1-6-12-14(22-11(2)18-12)15(21)19-13(16(3,4)5)9-20-8-7-17-10-20/h7-8,10,13H,6,9H2,1-5H3,(H,19,21)
• InChIKey: HOTGEKXPDORFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.97857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8512362
• LogD (pH = 7.4): 2.3156862
• Log P: 2.3827631
• 摩尔折射率: 88.4377 cm^3
• 极化性: 33.789585 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: 2.19
• LOG S: -3.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6