1-[(2-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 854081
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: C1CCC(CC1)n1ncc2c1nc([nH]2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H22N6/c1-2-8-16(9-3-1)26-20-18(13-22-26)23-19(24-20)17-10-5-4-7-15(17)14-25-12-6-11-21-25/h4-7,10-13,16H,1-3,8-9,14H2,(H,23,24)
• InChIKey: KOBHPGAIIQLVPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.256216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6488802
• LogD (pH = 7.4): 3.6691496
• Log P: 3.6747508
• 摩尔折射率: 133.7058 cm^3
• 极化性: 39.466347 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.25
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4