1-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butane-1,4-dione

• ChemBase编号: 516627
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nnc[nH]1)CN1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1[nH]cnn1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5O2/c18-14-3-1-13(2-4-14)15(24)5-6-17(25)23-9-7-22(8-10-23)11-16-19-12-20-21-16/h1-4,12H,5-11H2,(H,19,20,21)
• InChIKey: UVENDESDZUWZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 9.612521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31062558
• LogD (pH = 7.4): -0.29799062
• Log P: -0.295295
• 摩尔折射率: 92.3468 cm^3
• 极化性: 34.216732 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6