3-ethyl-1-(2-propylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 553816
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C(=O)(Nc1c(CCC)cccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCCc1ccccc1NC(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C17H24N4O/c1-3-8-15-9-5-6-10-16(15)19-17(22)20(4-2)13-14-21-12-7-11-18-21/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H,19,22)
• InChIKey: LPVCQDHUAXIMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-propylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-(2-propylphenyl)-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-(2-propylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.515102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.313578
• LogD (pH = 7.4): 3.3137083
• Log P: 3.3137105
• 摩尔折射率: 101.3753 cm^3
• 极化性: 33.716034 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7