1-{2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 776075
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: n1(c(nc(n1)C)CCn1c(=O)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1CCn1ccccc1=O)C
• InChI: InChI=1S/C16H14F2N4O/c1-11-19-15(7-9-21-8-3-2-4-16(21)23)22(20-11)14-6-5-12(17)10-13(14)18/h2-6,8,10H,7,9H2,1H3
• InChIKey: LQTSHJWLDBSWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}pyridin-2-one
• 别名: 1-{2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6969078
• LogD (pH = 7.4): 2.6969385
• Log P: 2.6969388
• 摩尔折射率: 84.174 cm^3
• 极化性: 30.560486 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4