1-(2-{1-[(2-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)-4-methylpiperazine

• ChemBase编号: 510646
• 分子式: C20H27ClN6
• 平均质量: 386.92158
• 单一同位素质量: 386.19857257
• SMILES: c12nc([nH]c1cnn2Cc1c(Cl)cccc1)C(CN1CCN(CC1)C)(C)C
• Canonical SMILES: CN1CCN(CC1)CC(c1[nH]c2c(n1)n(nc2)Cc1ccccc1Cl)(C)C
• InChI: InChI=1S/C20H27ClN6/c1-20(2,14-26-10-8-25(3)9-11-26)19-23-17-12-22-27(18(17)24-19)13-15-6-4-5-7-16(15)21/h4-7,12H,8-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: AAHWJVMMVLYROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{1-[(2-chlorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)-4-methylpiperazine
• 别名: 1-(2-chlorobenzyl)-5-[1,1-dimethyl-2-(4-methyl-1-piperazinyl)ethyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.29
• 极化表面积: 52.98 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.989959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42328867
• LogD (pH = 7.4): 2.2438266
• Log P: 3.1023777
• 摩尔折射率: 121.1861 cm^3
• 极化性: 42.82458 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5