1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4,4-difluoropiperidine

• ChemBase编号: 499607
• 分子式: C15H20F2N4
• 平均质量: 294.3429064
• 单一同位素质量: 294.1656031
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(F)F)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)(F)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20F2N4/c1-4-12-9-13(20-7-5-15(16,17)6-8-20)21-14(18-12)10(2)11(3)19-21/h9H,4-8H2,1-3H3
• InChIKey: ZTGUTMLFDBGTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4,4-difluoropiperidine
• 别名: 7-(4,4-difluoropiperidin-1-yl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3964133
• LogD (pH = 7.4): 3.3967252
• Log P: 3.396729
• 摩尔折射率: 87.9092 cm^3
• 极化性: 28.598568 Å^3
• 极化表面积: 33.43 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.59
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2