1-ethyl-4-[1-(2-hydroxyethyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 475678
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(nc(nn1CCO)CCOC)c1cc(=O)n(cc1)CC
• Canonical SMILES: OCCn1nc(nc1c1ccn(c(=O)c1)CC)CCOC
• InChI: InChI=1S/C14H20N4O3/c1-3-17-6-4-11(10-13(17)20)14-15-12(5-9-21-2)16-18(14)7-8-19/h4,6,10,19H,3,5,7-9H2,1-2H3
• InChIKey: WWOLYHDLPPFFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35115245
• LogD (pH = 7.4): 0.35115406
• Log P: 0.3511541
• 摩尔折射率: 91.6918 cm^3
• 极化性: 29.6284 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.15
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 7