5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 424736
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O/c1-14-9-20-24-17(11-21(28)27(20)25-14)13-26-8-2-3-16(12-26)5-4-15-6-7-18(22)19(23)10-15/h6-7,9-11,16,24H,2-5,8,12-13H2,1H3
• InChIKey: HBKOQPXOORCCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9612504
• LogD (pH = 7.4): 2.7350543
• Log P: 3.62453
• 摩尔折射率: 106.8514 cm^3
• 极化性: 39.04464 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.12
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5