5-(2-fluorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 576843
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H19FN6O/c1-25-17(7-9-21-25)16(12-27-2)24-19-11-15(13-5-3-4-6-14(13)20)23-18-8-10-22-26(18)19/h3-11,16,24H,12H2,1-2H3
• InChIKey: SOQAERKYIPUAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 19.838549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4758086
• LogD (pH = 7.4): 2.4759436
• Log P: 2.4759452
• 摩尔折射率: 122.3085 cm^3
• 极化性: 38.51171 Å^3
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 6