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

• ChemBase编号: 497279
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nn(c1=O)CCC(=O)N1CCCC1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CCn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H27N5O2/c26-18(23-13-4-5-14-23)10-15-24-20(27)25(17-6-2-1-3-7-17)19(22-24)16-8-11-21-12-9-16/h1-3,6-7,16,21H,4-5,8-15H2
• InChIKey: JFLZAXNDVVQVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenyl-5-piperidin-4-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): -1.8119075
• LogD (pH = 7.4): -1.1584966
• Log P: 1.410233
• 摩尔折射率: 103.1088 cm^3
• 极化性: 39.721912 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: 0.2
• LOG S: -3.38
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5