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

• ChemBase编号: 593423
• 分子式: C14H11ClFN5O
• 平均质量: 319.7214432
• 单一同位素质量: 319.0636159
• SMILES: c1(n(nc(n1)C)c1c(F)cccc1)Cn1nc(ccc1=O)Cl
• Canonical SMILES: Cc1nn(c(n1)Cn1nc(Cl)ccc1=O)c1ccccc1F
• InChI: InChI=1S/C14H11ClFN5O/c1-9-17-13(8-20-14(22)7-6-12(15)19-20)21(18-9)11-5-3-2-4-10(11)16/h2-7H,8H2,1H3
• InChIKey: COXMGWMWHKEBCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.509665
• LogD (pH = 7.4): 2.5097942
• Log P: 2.509796
• 摩尔折射率: 81.9577 cm^3
• 极化性: 30.064863 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.98
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3