(1R,5S)-6-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 498618
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2C[C@H]3C[C@@H]2CCC3)n2c(n1)ccn2
• InChI: InChI=1S/C19H19FN4/c20-15-6-4-14(5-7-15)17-11-19(24-18(22-17)8-9-21-24)23-12-13-2-1-3-16(23)10-13/h4-9,11,13,16H,1-3,10,12H2/t13-,16+/m1/s1
• InChIKey: AGAWRSMLFPXVJJ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-6-azabicyclo[3.2.1]octane
• 别名: 7-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-5-(4-fluorophenyl)pyrazolo[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): 4.2721887
• LogD (pH = 7.4): 4.2722263
• Log P: 4.272227
• 摩尔折射率: 101.5893 cm^3
• 极化性: 35.551777 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: 3.75
• LOG S: -4.75
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2