6-[1-(3-chloro-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 472705
• 分子式: C14H10ClFN4O
• 平均质量: 304.7068032
• 单一同位素质量: 304.05271686
• SMILES: n1(c(nc(n1)C)c1[nH]c(=O)ccc1)c1c(c(Cl)ccc1)F
• Canonical SMILES: O=c1cccc([nH]1)c1nc(nn1c1cccc(c1F)Cl)C
• InChI: InChI=1S/C14H10ClFN4O/c1-8-17-14(10-5-3-7-12(21)18-10)20(19-8)11-6-2-4-9(15)13(11)16/h2-7H,1H3,(H,18,21)
• InChIKey: UBHCOLHUALBUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-chloro-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[2-(3-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-[1-(3-chloro-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.3360615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1642582
• LogD (pH = 7.4): 2.163806
• Log P: 2.1642656
• 摩尔折射率: 80.387 cm^3
• 极化性: 29.185234 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2