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

• ChemBase编号: 461105
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(ncnc1)C(CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)C
• Canonical SMILES: O=C(NCC(n1cncn1)C)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-7-13(2)18(14(3)8-12)22-17(25)6-5-16(24)20-9-15(4)23-11-19-10-21-23/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,20,24)(H,22,25)
• InChIKey: JPTCVEGAXJTBBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9522288
• LogD (pH = 7.4): 1.95245
• Log P: 1.9524529
• 摩尔折射率: 110.2421 cm^3
• 极化性: 36.453545 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: 1.05
• LOG S: -2.6
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7