1-{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 494348
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CC(C2)n2nc(cc2C)C)n2c(n1)ccn2
• InChI: InChI=1S/C20H19FN6/c1-13-9-14(2)26(24-13)17-11-25(12-17)20-10-18(15-3-5-16(21)6-4-15)23-19-7-8-22-27(19)20/h3-10,17H,11-12H2,1-2H3
• InChIKey: QVMSYQYSHOMQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4721062
• LogD (pH = 7.4): 3.474805
• Log P: 3.4748397
• 摩尔折射率: 122.8709 cm^3
• 极化性: 38.761047 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3