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

• ChemBase编号: 712187
• 分子式: C11H11F3N4O2
• 平均质量: 288.2258496
• 单一同位素质量: 288.08341027
• SMILES: n1(c(=O)[nH]nc1CCN)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N4O2/c12-11(13,14)20-8-3-1-7(2-4-8)18-9(5-6-15)16-17-10(18)19/h1-4H,5-6,15H2,(H,17,19)
• InChIKey: RYBFICADOGHBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.510276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81420183
• LogD (pH = 7.4): 0.55333287
• Log P: 1.6483486
• 摩尔折射率: 58.9693 cm^3
• 极化性: 23.576727 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.68
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 4