4-[(3-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 646627
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(CCC(F)(F)F)n[nH]c1=O
• InChI: InChI=1S/C13H14F3N3O/c1-9-3-2-4-10(7-9)8-19-11(17-18-12(19)20)5-6-13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H,18,20)
• InChIKey: NSHOOLJSZJMLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methylbenzyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.220055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2369707
• LogD (pH = 7.4): 3.2363708
• Log P: 3.2369783
• 摩尔折射率: 67.7273 cm^3
• 极化性: 24.835743 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.68
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4