N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 337534
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-14-12-23-25(13-15-4-7-17(22)8-5-15)21(14)24-20(26)11-16-6-9-18(27-2)19(10-16)28-3/h4-10,12H,11,13H2,1-3H3,(H,24,26)
• InChIKey: VTELYYQAFYXSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.982913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0889835
• LogD (pH = 7.4): 4.0890427
• Log P: 4.0890436
• 摩尔折射率: 121.1846 cm^3
• 极化性: 41.641327 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.66
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7