N-(3-benzamido-4-methoxyphenyl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 594082
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n(nc(c1)C)CC)C(=O)Nc1cc(NC(=O)c2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C21H22N4O3/c1-4-25-18(12-14(2)24-25)21(27)22-16-10-11-19(28-3)17(13-16)23-20(26)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: CBYWYVRNNDFJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-benzamido-4-methoxyphenyl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-benzamido-4-methoxyphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[3-(benzoylamino)-4-methoxyphenyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.138536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.835314
• LogD (pH = 7.4): 2.8353817
• Log P: 2.8353834
• 摩尔折射率: 121.7092 cm^3
• 极化性: 40.24888 Å^3
• 极化表面积: 85.25 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: 2.03
• LOG S: -3.69
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6