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

• ChemBase编号: 732187
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-19-11-9-18(10-12-19)26-22(28)25(16-21(27)24-13-5-6-14-24)20(23-26)15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3
• InChIKey: LGFCDYDHWVIEOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.188354
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.746311
• LogD (pH = 7.4): 2.746311
• Log P: 2.746311
• 摩尔折射率: 109.1629 cm^3
• 极化性: 41.820087 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 2.6
• LOG S: -4.28
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6