3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 561448
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-21(2,3)27-19(18(14-23-27)17-9-7-6-8-10-17)24-20(28)25(4)12-11-16-13-22-26(5)15-16/h6-10,13-15H,11-12H2,1-5H3,(H,24,28)
• InChIKey: CEYKSJQDRBLQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea
• IUPAC传统名: 3-(2-tert-butyl-4-phenylpyrazol-3-yl)-1-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]urea
• 别名: N'-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.030364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9839656
• LogD (pH = 7.4): 2.9840906
• Log P: 2.9840932
• 摩尔折射率: 134.7606 cm^3
• 极化性: 43.23913 Å^3
• 极化表面积: 67.98 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: 2.93
• LOG S: -4.48
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6