4-phenyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 358115
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1[nH]nc(n1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21-13-18(17-9-5-2-6-10-17)14-25(21)15-20-22-19(23-24-20)12-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,22,23,24)
• InChIKey: JJQDHLLVXXKHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-phenyl-1-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• 别名: 4-phenyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.505801
• LogD (pH = 7.4): 3.4600053
• Log P: 3.5064678
• 摩尔折射率: 102.4696 cm^3
• 极化性: 38.65538 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.333441
• 质子受体: 3