4-ethyl-3-(piperidin-3-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 374480
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1(c(nn(c1=O)CCn1cccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1cccc1)C1CCCNC1
• InChI: InChI=1S/C15H23N5O/c1-2-19-14(13-6-5-7-16-12-13)17-20(15(19)21)11-10-18-8-3-4-9-18/h3-4,8-9,13,16H,2,5-7,10-12H2,1H3
• InChIKey: FXUGARYVSKVLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-3-yl)-2-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-yl-2-[2-(1H-pyrrol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5265486
• LogD (pH = 7.4): -0.27537945
• Log P: 1.609068
• 摩尔折射率: 81.7297 cm^3
• 极化性: 31.437256 Å^3
• 极化表面积: 52.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.54
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 5