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

• ChemBase编号: 416057
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NC(=O)CCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H23N5O3/c1-9-7-10(2)15(11(3)8-9)19-14(24)6-5-13(23)18-12(4)16-20-17(25)22-21-16/h7-8,12H,5-6H2,1-4H3,(H,18,23)(H,19,24)(H2,20,21,22,25)
• InChIKey: PPMUYDPXQNBJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382648
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7025255
• LogD (pH = 7.4): 1.6634374
• Log P: 1.7030514
• 摩尔折射率: 94.7572 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 6