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

• ChemBase编号: 750312
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(N1CCCC1)C)Cc1ccccc1
• Canonical SMILES: CC(N1CCCC1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H31N5O/c1-17(24-13-5-6-14-24)15-26-21(27)25(16-18-7-3-2-4-8-18)20(23-26)19-9-11-22-12-10-19/h2-4,7-8,17,19,22H,5-6,9-16H2,1H3
• InChIKey: IJODECRTWWCYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-(piperidin-4-yl)-1-[2-(pyrrolidin-1-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-(piperidin-4-yl)-2-[2-(pyrrolidin-1-yl)propyl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-piperidin-4-yl-2-(2-pyrrolidin-1-ylpropyl)-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): -3.4847584
• LogD (pH = 7.4): -1.0701088
• Log P: 2.5565617
• 摩尔折射率: 107.9821 cm^3
• 极化性: 41.889095 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6