3,5-dimethyl-1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 611303
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C15H18N6O/c1-10-6-11(2)21(17-10)12-8-19(9-12)15(22)13-7-16-20-5-4-18(3)14(13)20/h4-7,12H,8-9H2,1-3H3
• InChIKey: JKXYMHHEDHJLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}azetidin-3-yl)pyrazole
• 别名: 7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82939327
• LogD (pH = 7.4): 0.8320547
• Log P: 0.8320887
• 摩尔折射率: 103.9579 cm^3
• 极化性: 30.347797 Å^3
• 极化表面积: 60.36 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: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.75
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 2