3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase编号: 571067
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1n(C)nc(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H27N7O/c1-13(2)11-16(19-21-12-22-26(19)4)23-20(28)24-18-14(3)17(25-27(18)5)15-9-7-6-8-10-15/h6-10,12-13,16H,11H2,1-5H3,(H2,23,24,28)
• InChIKey: SCLFNOYYZWILJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5264866
• LogD (pH = 7.4): 3.5265877
• Log P: 3.5265892
• 摩尔折射率: 132.6411 cm^3
• 极化性: 42.270588 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.69
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6