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

• ChemBase编号: 794669
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1cn(nc1C)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-16(13-25(2)24-14)12-23-21(27)11-19(15-6-5-7-17(26)10-15)18-8-3-4-9-20(18)22/h3-10,13,19,26H,11-12H2,1-2H3,(H,23,27)
• InChIKey: UYFDLONNHILOOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4765441
• LogD (pH = 7.4): 3.4733605
• Log P: 3.477302
• 摩尔折射率: 118.2223 cm^3
• 极化性: 40.886013 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.85
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6