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

• ChemBase编号: 584239
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1cc(ccc1)C)CC(=O)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)n1nc(n(c1=O)CC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-16-8-7-11-18(14-16)25-21(27)24(15-19(26)23-12-5-6-13-23)20(22-25)17-9-3-2-4-10-17/h2-4,7-11,14H,5-6,12-13,15H2,1H3
• InChIKey: DKGSWSCOUIEBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-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-(3-methylphenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-phenyl-1,2,4-triazol-3-one
• 别名: 2-(3-methylphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4372382
• LogD (pH = 7.4): 3.4372382
• Log P: 3.4372382
• 摩尔折射率: 103.6895 cm^3
• 极化性: 39.205215 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4