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

• ChemBase编号: 846621
• 分子式: C10H8ClF3N4O
• 平均质量: 292.6449296
• 单一同位素质量: 292.03387324
• SMILES: n1(c(=O)[nH]nc1CN)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: NCc1n[nH]c(=O)n1c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C10H8ClF3N4O/c11-7-2-1-5(3-6(7)10(12,13)14)18-8(4-15)16-17-9(18)19/h1-3H,4,15H2,(H,17,19)
• InChIKey: NPZAFMIHPCSAGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.127334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08569874
• LogD (pH = 7.4): 1.518229
• Log P: 1.7298084
• 摩尔折射率: 61.9781 cm^3
• 极化性: 23.001137 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.19
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 2