3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide

• ChemBase编号: 782335
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c1(CN(C(=O)CC(c2c(O)cccc2)c2cc(Cl)ccc2)C)c([nH]nc1C)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1O)CC(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H24ClN3O2/c1-14-20(15(2)25-24-14)13-26(3)22(28)12-19(16-7-6-8-17(23)11-16)18-9-4-5-10-21(18)27/h4-11,19,27H,12-13H2,1-3H3,(H,24,25)
• InChIKey: PGBBQIGXQKPBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.292521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7739751
• LogD (pH = 7.4): 3.771334
• Log P: 3.7768633
• 摩尔折射率: 113.0527 cm^3
• 极化性: 42.724697 Å^3
• 极化表面积: 69.22 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: 2.88
• LOG S: -5.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6