1-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 402289
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(NC(=O)N(Cc2c(Cl)cccc2)CCO)n(nc(c1)C)CCC
• Canonical SMILES: OCCN(C(=O)Nc1cc(nn1CCC)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-3-8-22-16(11-13(2)20-22)19-17(24)21(9-10-23)12-14-6-4-5-7-15(14)18/h4-7,11,23H,3,8-10,12H2,1-2H3,(H,19,24)
• InChIKey: BWGXPGMUCHFWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-(5-methyl-2-propylpyrazol-3-yl)urea
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-N'-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.200696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4904914
• LogD (pH = 7.4): 2.4910228
• Log P: 2.4910302
• 摩尔折射率: 107.1216 cm^3
• 极化性: 36.152077 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7