2-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-1H-imidazole

• ChemBase编号: 450323
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C14H18N6/c1-19-8-7-15-14(19)12-17-11-9-16-20(13(11)18-12)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18)
• InChIKey: JECJZBQCJIRFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{1-cyclohexyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methylimidazole
• 别名: 1-cyclohexyl-5-(1-methyl-1H-imidazol-2-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.975303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9368452
• LogD (pH = 7.4): 1.9157239
• Log P: 2.0051687
• 摩尔折射率: 108.0067 cm^3
• 极化性: 29.20156 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 2.65
• LOG S: -3.43
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2