2-(2-methoxyphenyl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 345749
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H23N3O2/c1-15-7-6-8-17(11-15)14-24-20(12-16(2)23-24)22-21(25)13-18-9-4-5-10-19(18)26-3/h4-12H,13-14H2,1-3H3,(H,22,25)
• InChIKey: FMWCCFGIIDRYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(2-methoxyphenyl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.388425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.773458
• LogD (pH = 7.4): 3.7740328
• Log P: 3.7740405
• 摩尔折射率: 114.5081 cm^3
• 极化性: 39.00791 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.89
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6