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

• ChemBase编号: 348332
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1cnccc1)c1c[nH]c(=O)cc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(=O)[nH]c1)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-23-9-6-15(7-10-23)24-18(14-4-5-16(25)20-12-14)21-17(22-24)13-3-2-8-19-11-13/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,20,25)
• InChIKey: OIWYGVADVZPBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.046061
• LogD (pH = 7.4): -0.33497387
• Log P: 1.1402532
• 摩尔折射率: 118.6823 cm^3
• 极化性: 36.679474 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3