N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 428407
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(ncnn1CC)C(NC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CCC(=O)Nc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-6-24-19(20-11-21-24)15(5)22-16(25)7-8-17(26)23-18-13(3)9-12(2)10-14(18)4/h9-11,15H,6-8H2,1-5H3,(H,22,25)(H,23,26)
• InChIKey: QGTZBTDKLKCHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-mesitylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.013154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4573295
• LogD (pH = 7.4): 2.4573674
• Log P: 2.4573689
• 摩尔折射率: 114.9164 cm^3
• 极化性: 38.21021 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7