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

• ChemBase编号: 396294
• 分子式: C14H12ClN5O
• 平均质量: 301.73098
• 单一同位素质量: 301.07303771
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1ccnc(c1)C
• InChI: InChI=1S/C14H12ClN5O/c1-8-5-11(3-4-16-8)20-13(18-9(2)19-20)10-6-12(15)14(21)17-7-10/h3-7H,1-2H3,(H,17,21)
• InChIKey: QXYSPGMRSHTZRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.802863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29256007
• LogD (pH = 7.4): 1.1000468
• Log P: 1.676099
• 摩尔折射率: 81.2856 cm^3
• 极化性: 30.292328 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.51
• LOG S: -1.84
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2