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

• ChemBase编号: 676881
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)C(C)C)C)NC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)Nc1c(C)nn(c1C)C(C)C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H28N6O/c1-14(2)27-17(5)20(16(4)24-27)23-21(28)25(6)12-18-11-22-26(13-18)19-10-8-7-9-15(19)3/h7-11,13-14H,12H2,1-6H3,(H,23,28)
• InChIKey: LLBLHFFTKZRRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.302719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.179975
• LogD (pH = 7.4): 3.1805902
• Log P: 3.1806502
• 摩尔折射率: 125.2186 cm^3
• 极化性: 42.393177 Å^3
• 极化表面积: 67.98 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: 3.27
• LOG S: -4.77
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5