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

• ChemBase编号: 760892
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H24N4OS/c1-13(2)19-22-15(4)18(26-19)20(25)23(5)11-16-10-21-24(12-16)17-9-7-6-8-14(17)3/h6-10,12-13H,11H2,1-5H3
• InChIKey: ZGYFAAOEWVTZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8840542
• LogD (pH = 7.4): 3.8841393
• Log P: 3.8841405
• 摩尔折射率: 106.1714 cm^3
• 极化性: 40.26657 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5