1-(4-ethenylphenyl)-3-(2-hydroxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 600621
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1ccc(C=C)cc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1)C=C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O2/c1-5-15-6-8-16(9-7-15)19-18(24)22(10-11-23)12-17-13(2)20-21(4)14(17)3/h5-9,23H,1,10-12H2,2-4H3,(H,19,24)
• InChIKey: PSCOEQYFBJNLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethenylphenyl)-3-(2-hydroxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(4-ethenylphenyl)-3-(2-hydroxyethyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-N'-(4-vinylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.481203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8525574
• LogD (pH = 7.4): 1.854601
• Log P: 1.8546275
• 摩尔折射率: 108.6269 cm^3
• 极化性: 35.843433 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.59
• LOG S: -2.95
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6