N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-methylphenyl)benzamide

• ChemBase编号: 841207
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1c(c2c(C)cccc2)cccc1)C
• Canonical SMILES: Cn1cc(c(n1)C)C(NC(=O)c1ccccc1c1ccccc1C)C
• InChI: InChI=1S/C21H23N3O/c1-14-9-5-6-10-17(14)18-11-7-8-12-19(18)21(25)22-15(2)20-13-24(4)23-16(20)3/h5-13,15H,1-4H3,(H,22,25)
• InChIKey: GYXBAJIDKJWMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-methylphenyl)benzamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(2-methylphenyl)benzamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2'-methylbiphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.425502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9078093
• LogD (pH = 7.4): 3.9084787
• Log P: 3.9084873
• 摩尔折射率: 112.7368 cm^3
• 极化性: 39.520443 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.72
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4