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

• ChemBase编号: 468856
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(=O)[nH]c(cc1)c1ccncc1
• Canonical SMILES: CC(c1nn(c(n1)c1ccc([nH]c1=O)c1ccncc1)c1ccncc1C)C
• InChI: InChI=1S/C21H20N6O/c1-13(2)19-25-20(27(26-19)18-8-11-23-12-14(18)3)16-4-5-17(24-21(16)28)15-6-9-22-10-7-15/h4-13H,1-3H3,(H,24,28)
• InChIKey: HEIMGABDKLSPRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.651005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3274722
• LogD (pH = 7.4): 2.0470798
• Log P: 2.4543138
• 摩尔折射率: 109.7467 cm^3
• 极化性: 40.873302 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4