6-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 701907
• 分子式: C15H14ClFN6O
• 平均质量: 348.7626632
• 单一同位素质量: 348.090165
• SMILES: n12c(=O)n(nc1CCC(c1n(ncn1)c1cc(c(cc1)F)Cl)C2)C
• Canonical SMILES: Fc1ccc(cc1Cl)n1ncnc1C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C15H14ClFN6O/c1-21-15(24)22-7-9(2-5-13(22)20-21)14-18-8-19-23(14)10-3-4-12(17)11(16)6-10/h3-4,6,8-9H,2,5,7H2,1H3
• InChIKey: DUAXLCYAQUTVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4033868
• LogD (pH = 7.4): 2.4034185
• Log P: 2.403419
• 摩尔折射率: 86.9532 cm^3
• 极化性: 32.710186 Å^3
• 极化表面积: 66.62 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.22
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 2