N'-(2,4-dimethylphenyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]ethanediamide

• ChemBase编号: 582116
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C(=O)Nc1ccc(cc1C)C)C)CC
• InChI: InChI=1S/C19H26N4O2/c1-6-15(7-2)23-17(11-14(5)22-23)21-19(25)18(24)20-16-9-8-12(3)10-13(16)4/h8-11,15H,6-7H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: FDNVPKJOANIUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]ethanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]ethanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]ethanediamide

理论计算性质

JChem

• Acid pKa: 11.260124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0981436
• LogD (pH = 7.4): 4.098581
• Log P: 4.098644
• 摩尔折射率: 112.0392 cm^3
• 极化性: 37.22847 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6