1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 755943
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: N1(C(c2ccc(cc2)F)CCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H19FN4O/c17-14-7-5-13(6-8-14)15-3-1-10-21(15)16(22)4-2-9-20-12-18-11-19-20/h5-8,11-12,15H,1-4,9-10H2
• InChIKey: KHUCDJJOCDJTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-{4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-oxobutyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6911473
• LogD (pH = 7.4): 1.6913896
• Log P: 1.6913925
• 摩尔折射率: 93.3303 cm^3
• 极化性: 30.746717 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.46
• 极化表面积: 51.02 Å^2