4-(2,4-difluorophenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 789192
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(CCNc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C16H14F2N4O/c17-11-6-7-14(13(18)10-11)22-15(20-21-16(22)23)8-9-19-12-4-2-1-3-5-12/h1-7,10,19H,8-9H2,(H,21,23)
• InChIKey: GLMIPTLTPCYUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorophenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-difluorophenyl)-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(2-anilinoethyl)-4-(2,4-difluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.317819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9059834
• LogD (pH = 7.4): 2.9855325
• Log P: 2.9915457
• 摩尔折射率: 82.6648 cm^3
• 极化性: 30.162111 Å^3
• 极化表面积: 56.73 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.22
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5