N'-(2,4-dimethoxyphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanediamide

• ChemBase编号: 658815
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1[nH]c(cc1C)CNC(=O)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C16H20N4O4/c1-10-6-11(20-19-10)9-17-15(21)8-16(22)18-13-5-4-12(23-2)7-14(13)24-3/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: ZXQNSXHRAHNMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethoxyphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethoxyphenyl)-N-[(5-methyl-2H-pyrazol-3-yl)methyl]propanediamide
• 别名: N-(2,4-dimethoxyphenyl)-N'-[(3-methyl-1H-pyrazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.395152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.28342268
• LogD (pH = 7.4): 0.28458488
• Log P: 0.28460395
• 摩尔折射率: 89.6794 cm^3
• 极化性: 33.36026 Å^3
• 极化表面积: 105.34 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: 5
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.91
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7