N'-(2,4-dimethylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}ethanediamide

• ChemBase编号: 653051
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)22-10-18-20-15(22)9-21(5)17(24)16(23)19-14-7-6-12(3)8-13(14)4/h6-8,10-11H,9H2,1-5H3,(H,19,23)
• InChIKey: GLFLBOJEFYCFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}ethanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylethanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylethanediamide

理论计算性质

JChem

• Acid pKa: 11.566224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5534669
• LogD (pH = 7.4): 1.55355
• Log P: 1.5535796
• 摩尔折射率: 95.5886 cm^3
• 极化性: 34.619377 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5