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

• ChemBase编号: 327114
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nc(nn1C(C)C)C1COCC1)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)c1nc(nn1C(C)C)C1COCC1
• InChI: InChI=1S/C15H20N4O2/c1-9(2)19-15(12-6-10(3)16-13(20)7-12)17-14(18-19)11-4-5-21-8-11/h6-7,9,11H,4-5,8H2,1-3H3,(H,16,20)
• InChIKey: JADUEKVRVBYVIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.478677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4286717
• LogD (pH = 7.4): 1.4286402
• Log P: 1.4286734
• 摩尔折射率: 93.5836 cm^3
• 极化性: 30.09061 Å^3
• 极化表面积: 69.04 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: 0.41
• LOG S: -1.65
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3