1-(4-fluorophenyl)-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butane-1,4-dione

• ChemBase编号: 737173
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H19FN4O2/c1-11-19-17(21-20-11)14-3-2-10-22(14)16(24)9-8-15(23)12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10H2,1H3,(H,19,20,21)
• InChIKey: UYKSWGVGDMHNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 8.336041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6837958
• LogD (pH = 7.4): 1.6382607
• Log P: 1.684461
• 摩尔折射率: 87.8979 cm^3
• 极化性: 32.60248 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5