3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 520344
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(=O)[nH]nc1C1CC(=O)N(C1)Cc1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-14-8-9-18(28-2)17(10-14)25-20(22-23-21(25)27)16-11-19(26)24(13-16)12-15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3,(H,23,27)
• InChIKey: RBQICEAQSVZEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.202019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.647984
• LogD (pH = 7.4): 2.6417809
• Log P: 2.648064
• 摩尔折射率: 104.5537 cm^3
• 极化性: 39.910942 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5