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

• ChemBase编号: 733589
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(OC)cccc1)CC(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-18-12-6-5-11-17(18)25-21(27)24(15-19(26)23-13-7-8-14-23)20(22-25)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3
• InChIKey: GKLMNQNCUIZWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7661457
• LogD (pH = 7.4): 2.7661457
• Log P: 2.7661457
• 摩尔折射率: 105.1115 cm^3
• 极化性: 39.970245 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5