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

• ChemBase编号: 606620
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(nn1c1cc(ncc1)C)C(C)C)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccc([nH]c1=O)C)C(C)C
• InChI: InChI=1S/C17H19N5O/c1-10(2)15-20-16(14-6-5-11(3)19-17(14)23)22(21-15)13-7-8-18-12(4)9-13/h5-10H,1-4H3,(H,19,23)
• InChIKey: UHKVSIQWKUFMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.304486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0755872
• LogD (pH = 7.4): 1.9176484
• Log P: 2.5566118
• 摩尔折射率: 91.5899 cm^3
• 极化性: 33.94947 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.79
• LOG S: -2.98
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3