2-(dimethyl-1,3-thiazol-5-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 461594
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1sc(nc1C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4OS/c1-14(26-23(28)12-22-15(2)25-17(4)29-22)20-13-24-27(16(20)3)21-11-7-9-18-8-5-6-10-19(18)21/h5-11,13-14H,12H2,1-4H3,(H,26,28)
• InChIKey: WGEVSBGATPUIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.291869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.487326
• LogD (pH = 7.4): 3.4892745
• Log P: 3.4892993
• 摩尔折射率: 117.1022 cm^3
• 极化性: 46.142384 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5