1-{2-[3-methyl-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 585186
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(nc(n1)C)CCN1C(=O)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H20N4O/c1-14-20-18(11-13-22-12-5-10-19(22)24)23(21-14)17-9-4-7-15-6-2-3-8-16(15)17/h2-4,6-9H,5,10-13H2,1H3
• InChIKey: PRLQMPHCWOHQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-methyl-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-methyl-2-(naphthalen-1-yl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-methyl-1-(1-naphthyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.620844
• LogD (pH = 7.4): 2.6208758
• Log P: 2.6208763
• 摩尔折射率: 94.404 cm^3
• 极化性: 37.345448 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4