3,5-dimethyl-1-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 657575
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N6/c1-11(2)15-8-17(23-16(19-15)5-6-18-23)21-9-14(10-21)22-13(4)7-12(3)20-22/h5-8,11,14H,9-10H2,1-4H3
• InChIKey: NXQINQYUVVSFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-(1-{5-isopropylpyrazolo[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-isopropylpyrazolo[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): 2.6712143
• LogD (pH = 7.4): 2.6739197
• Log P: 2.6739542
• 摩尔折射率: 111.6832 cm^3
• 极化性: 33.610756 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: 2.15
• LOG S: -3.3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3