3-butyl-4-ethyl-1-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 714517
• 分子式: C15H23F3N4O2
• 平均质量: 348.3639296
• 单一同位素质量: 348.17731066
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(C(F)(F)F)CCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C15H23F3N4O2/c1-3-5-8-12-19-22(14(24)20(12)4-2)10-13(23)21-9-6-7-11(21)15(16,17)18/h11H,3-10H2,1-2H3
• InChIKey: IJKWYNIQOJOMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-{2-oxo-2-[2-(trifluoromethyl)-1-pyrrolidinyl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.45625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3730285
• LogD (pH = 7.4): 2.3730285
• Log P: 2.3730285
• 摩尔折射率: 81.898 cm^3
• 极化性: 30.634892 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.33
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7