N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-N'-(3-methylphenyl)propanediamide

• ChemBase编号: 454815
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(cnn1CCCC)C)NC(=O)CC(=O)Nc1cc(ccc1)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)CC(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-5-9-22-18(14(3)12-19-22)21-17(24)11-16(23)20-15-8-6-7-13(2)10-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: MWMFNTMOMNMFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-N'-(3-methylphenyl)propanediamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-N'-(3-methylphenyl)propanediamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-N'-(3-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.343337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4053135
• LogD (pH = 7.4): 3.405378
• Log P: 3.4053793
• 摩尔折射率: 107.6551 cm^3
• 极化性: 35.469776 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7