N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 617852
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCO)c(nn(c1)CCC)C
• Canonical SMILES: OCCN(C(=O)c1cn(nc1C)CCC)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-3-8-21-12-15(13(2)19-21)17(23)20(9-10-22)11-14-6-4-5-7-16(14)18/h4-7,12,22H,3,8-11H2,1-2H3
• InChIKey: AFYIJKLWHZPUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3480809
• LogD (pH = 7.4): 2.348213
• Log P: 2.3482146
• 摩尔折射率: 103.407 cm^3
• 极化性: 34.806694 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.21
• LOG S: -3.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7