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

• ChemBase编号: 765449
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: CCc1cc(N2CC(C2)n2nc(cc2C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6/c1-4-13-8-16(22-15(18-13)5-6-17-22)20-9-14(10-20)21-12(3)7-11(2)19-21/h5-8,14H,4,9-10H2,1-3H3
• InChIKey: YYGGODWQNGTYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-5-ethylpyrazolo[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): 2.1282268
• LogD (pH = 7.4): 2.1309335
• Log P: 2.130968
• 摩尔折射率: 107.1087 cm^3
• 极化性: 31.772032 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: 1.81
• LOG S: -2.91
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3