1-methyl-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[3-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 672241
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1cc(nn1C(C)C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12(2)21-16(9-13(3)19-21)18-17(22)20(4)11-14-7-6-8-15(10-14)23-5/h6-10,12H,11H2,1-5H3,(H,18,22)
• InChIKey: SWJAANMACQHMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[3-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-isopropyl-5-methylpyrazol-3-yl)-1-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}urea
• 别名: N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-[3-(methylthio)benzyl]urea

理论计算性质

JChem

• 摩尔折射率: 108.6782 cm^3
• 极化性: 36.673965 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.205016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0988498
• LogD (pH = 7.4): 3.0993502
• Log P: 3.0993574

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.34