4-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 497245
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)F)C1CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)c1nc(nn1c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C23H23FN4O/c1-2-14-27-16-18(15-22(27)29)23-25-21(13-8-17-6-4-3-5-7-17)26-28(23)20-11-9-19(24)10-12-20/h2-7,9-12,18H,1,8,13-16H2
• InChIKey: URUCUWDTAPUPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4178276
• LogD (pH = 7.4): 4.4178495
• Log P: 4.4178495
• 摩尔折射率: 111.9577 cm^3
• 极化性: 42.418774 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7