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

• ChemBase编号: 793349
• 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(c1cc(Cl)ccc1)c1cc(O)ccc1
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NCc1cn(nc1C)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-17(13-25(2)24-14)12-23-21(27)11-20(15-5-3-7-18(22)9-15)16-6-4-8-19(26)10-16/h3-10,13,20,26H,11-12H2,1-2H3,(H,23,27)
• InChIKey: KGHDGYFANNTMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4765441
• LogD (pH = 7.4): 3.4733617
• Log P: 3.477302
• 摩尔折射率: 118.2223 cm^3
• 极化性: 40.8828 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: -6.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6