2,6-dimethoxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 570955
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)Nc1n(C)nc(c1c1ccccc1OC)C)OC
• InChI: InChI=1S/C21H23N3O4/c1-13-18(14-9-6-7-10-15(14)26-3)20(24(2)23-13)22-21(25)19-16(27-4)11-8-12-17(19)28-5/h6-12H,1-5H3,(H,22,25)
• InChIKey: KRJZEKKSFYGFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 2,6-dimethoxy-N-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]benzamide
• 别名: 2,6-dimethoxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.197229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8875532
• LogD (pH = 7.4): 2.887853
• Log P: 2.8878634
• 摩尔折射率: 118.8655 cm^3
• 极化性: 41.777832 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.1
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6