5-chloro-1,3-dimethyl-4-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase编号: 461734
• 分子式: C10H11ClN6
• 平均质量: 250.68754
• 单一同位素质量: 250.07337206
• SMILES: c12nc(c3c(n(nc3C)C)Cl)[nH]c1cnn2C
• Canonical SMILES: Cc1nn(c(c1c1nc2c([nH]1)cnn2C)Cl)C
• InChI: InChI=1S/C10H11ClN6/c1-5-7(8(11)16(2)15-5)9-13-6-4-12-17(3)10(6)14-9/h4H,1-3H3,(H,13,14)
• InChIKey: KUWYZWRBRUEKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-4-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole
• IUPAC传统名: 5-chloro-1,3-dimethyl-4-{1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrazole
• 别名: 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.508122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5935217
• LogD (pH = 7.4): 0.5728624
• Log P: 0.60143274
• 摩尔折射率: 97.4764 cm^3
• 极化性: 25.098557 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.14
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 1