N'-(2,3-dimethylphenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanediamide

• ChemBase编号: 837774
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CC(=O)Nc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C15H19N5O3/c1-8-5-4-6-11(9(8)2)17-13(22)7-12(21)16-10(3)14-18-15(23)20-19-14/h4-6,10H,7H2,1-3H3,(H,16,21)(H,17,22)(H2,18,19,20,23)
• InChIKey: CYHWNKKWQGEKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 8.382631
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2564698
• LogD (pH = 7.4): 1.21738
• Log P: 1.2569957
• 摩尔折射率: 85.1668 cm^3
• 极化性: 31.57033 Å^3
• 极化表面积: 111.69 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: 4
• 质子供体: 4
• Log P: -0.1
• LOG S: -2.74
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 5