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

• ChemBase编号: 789767
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nn(c1=O)CCC(=O)N1CCCC1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCC(=O)N1CCCC1)C1CCCNC1
• InChI: InChI=1S/C16H27N5O2/c1-2-20-15(13-6-5-8-17-12-13)18-21(16(20)23)11-7-14(22)19-9-3-4-10-19/h13,17H,2-12H2,1H3
• InChIKey: NQECRLANIXBZQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8706267
• LogD (pH = 7.4): -1.6194575
• Log P: 0.26499003
• 摩尔折射率: 87.9258 cm^3
• 极化性: 33.850277 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.02
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5