1-benzyl-3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-(2-hydroxyethyl)urea

• ChemBase编号: 380651
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(NC(=O)N(Cc2ccccc2)CCO)c(c(nn1C)C)CC
• Canonical SMILES: OCCN(C(=O)Nc1n(C)nc(c1CC)C)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O2/c1-4-15-13(2)19-20(3)16(15)18-17(23)21(10-11-22)12-14-8-6-5-7-9-14/h5-9,22H,4,10-12H2,1-3H3,(H,18,23)
• InChIKey: LQXHIGAHLQLYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-(2-hydroxyethyl)urea
• IUPAC传统名: 1-benzyl-3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-(2-hydroxyethyl)urea
• 别名: N-benzyl-N'-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N-(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.72088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9651582
• LogD (pH = 7.4): 1.9656389
• Log P: 1.9656452
• 摩尔折射率: 102.6864 cm^3
• 极化性: 34.18078 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: 2.31
• LOG S: -3.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6