N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 834296
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H23N5O3/c1-10-8-11(2)16(12(3)9-10)20-15(24)5-4-14(23)18-7-6-13-19-17(25)22-21-13/h8-9H,4-7H2,1-3H3,(H,18,23)(H,20,24)(H2,19,21,22,25)
• InChIKey: VHONLTXBFMKRGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554799
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.370946
• LogD (pH = 7.4): 1.3441895
• Log P: 1.3712999
• 摩尔折射率: 94.9627 cm^3
• 极化性: 35.15807 Å^3
• 极化表面积: 111.69 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: 4
• Log P: -0.24
• LOG S: -2.82
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 7