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

• ChemBase编号: 771303
• 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(Cl)cccc2)c2cc(O)ccc2)C)c([nH]nc1C)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)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(27)11-16)18-9-4-5-10-21(18)23/h4-11,19,27H,12-13H2,1-3H3,(H,24,25)
• InChIKey: NDPZZVIDTMELMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.773995
• LogD (pH = 7.4): 3.772895
• Log P: 3.7768633
• 摩尔折射率: 113.0527 cm^3
• 极化性: 42.727757 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: 3.08
• LOG S: -4.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6