6-[1-(2-fluorophenyl)piperidin-4-yl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 424097
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c12c(=O)n(cnc1cn(n2)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-21-10-14-16(20-21)17(24)23(11-19-14)12-6-8-22(9-7-12)15-5-3-2-4-13(15)18/h2-5,10-12H,6-9H2,1H3
• InChIKey: FRVRQDMSKWMFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-fluorophenyl)piperidin-4-yl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[1-(2-fluorophenyl)piperidin-4-yl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[1-(2-fluorophenyl)-4-piperidinyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8227249
• LogD (pH = 7.4): 1.8227562
• Log P: 1.8227565
• 摩尔折射率: 102.4935 cm^3
• 极化性: 32.494953 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2