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

• ChemBase编号: 644287
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC(c1c(O)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)Cl)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H22ClN3O2/c1-13-19(14(2)25-24-13)12-23-21(27)11-18(15-6-5-7-16(22)10-15)17-8-3-4-9-20(17)26/h3-10,18,26H,11-12H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: VBVRBEOADHFRRV-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)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)propanamide
• 别名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.292521
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.55029
• LogD (pH = 7.4): 3.5476577
• Log P: 3.5531871
• 摩尔折射率: 108.156 cm^3
• 极化性: 40.884895 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.87
• LOG S: -5.6
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6