N-(2,4-dimethylphenyl)-N'-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}propanediamide

• ChemBase编号: 496015
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(ncnc1)c1ccc(C(NC(=O)CC(=O)Nc2c(cc(cc2)C)C)C)cc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)n1cncn1)C)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H23N5O2/c1-14-4-9-19(15(2)10-14)25-21(28)11-20(27)24-16(3)17-5-7-18(8-6-17)26-13-22-12-23-26/h4-10,12-13,16H,11H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: LGAWKVJUFBUDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-N'-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}propanediamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-N'-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.208889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.08701
• LogD (pH = 7.4): 3.087106
• Log P: 3.087108
• 摩尔折射率: 110.6336 cm^3
• 极化性: 41.252285 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6