1-(3-cyano-4-ethoxyphenyl)-3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 439517
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(nccc1CCNC(=O)Nc1cc(C#N)c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)NCCc1ccnn1C
• InChI: InChI=1S/C16H19N5O2/c1-3-23-15-5-4-13(10-12(15)11-17)20-16(22)18-8-6-14-7-9-19-21(14)2/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,20,22)
• InChIKey: JKRQGAJBYCPPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2884951
• LogD (pH = 7.4): 1.288612
• Log P: 1.2886137
• 摩尔折射率: 99.6867 cm^3
• 极化性: 32.558346 Å^3
• 极化表面积: 91.97 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: 1.83
• LOG S: -3.31
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 6