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

• ChemBase编号: 590125
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C(C(F)(F)F)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H19F3N4O2/c1-12-21-24(16(26)23(12)10-13-6-3-2-4-7-13)11-15(25)22-9-5-8-14(22)17(18,19)20/h2-4,6-7,14H,5,8-11H2,1H3
• InChIKey: XLUZQRDVZWQJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-methyl-1-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-methyl-2-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-methyl-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: 15.456251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1510205
• LogD (pH = 7.4): 2.1510205
• Log P: 2.1510205
• 摩尔折射率: 87.9331 cm^3
• 极化性: 32.78989 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5