1-{[1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 317370
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c1(n(ncn1)c1cc(c(cc1)F)F)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ncnn1c1ccc(c(c1)F)F)c1ccccc1
• InChI: InChI=1S/C19H16F2N4O/c20-16-7-6-15(9-17(16)21)25-18(22-12-23-25)11-24-10-14(8-19(24)26)13-4-2-1-3-5-13/h1-7,9,12,14H,8,10-11H2
• InChIKey: YTNSRXHKNZSBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.6294 cm^3
• 极化性: 35.152588 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6251676
• LogD (pH = 7.4): 2.6251857
• Log P: 2.625186

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.2