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

• ChemBase编号: 703685
• 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)CCC1N(CCC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCCC1CCn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H31N5O/c1-24-14-5-8-19(24)11-15-26-21(27)25(16-17-6-3-2-4-7-17)20(23-26)18-9-12-22-13-10-18/h2-4,6-7,18-19,22H,5,8-16H2,1H3
• InChIKey: MOWZTDGQWGHARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[2-(1-methylpyrrolidin-2-yl)ethyl]-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): -3.8582747
• LogD (pH = 7.4): -1.4581296
• Log P: 2.2597134
• 摩尔折射率: 108.0989 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: 0.76
• LOG S: -2.54
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6