2-(4-fluorophenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 537534
• 分子式: C16H14FN7O
• 平均质量: 339.3270632
• 单一同位素质量: 339.12438632
• SMILES: n12c(nc(n1)c1ccc(cc1)F)[nH]c(cc2=O)CCCn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)c1nn2c(n1)[nH]c(cc2=O)CCCn1cncn1
• InChI: InChI=1S/C16H14FN7O/c17-12-5-3-11(4-6-12)15-21-16-20-13(8-14(25)24(16)22-15)2-1-7-23-10-18-9-19-23/h3-6,8-10H,1-2,7H2,(H,20,21,22)
• InChIKey: GFGVYFPYQIABJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-(4-fluorophenyl)-5-[3-(1,2,4-triazol-1-yl)propyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-(4-fluorophenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.533359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7013135
• LogD (pH = 7.4): 2.7012548
• Log P: 2.7015662
• 摩尔折射率: 114.5955 cm^3
• 极化性: 32.969997 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.18
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5