3-(2-aminoethyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 689707
• 分子式: C11H11F3N4O
• 平均质量: 272.2264496
• 单一同位素质量: 272.08849565
• SMILES: n1(c(=O)[nH]nc1CCN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4O/c12-11(13,14)7-1-3-8(4-2-7)18-9(5-6-15)16-17-10(18)19/h1-4H,5-6,15H2,(H,17,19)
• InChIKey: YIHVJOIVDLGUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminoethyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-aminoethyl)-4-[4-(trifluoromethyl)phenyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(2-aminoethyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.510173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3674629
• LogD (pH = 7.4): 7.4129995E-5
• Log P: 1.0950427
• 摩尔折射率: 61.8727 cm^3
• 极化性: 22.792 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.69
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3