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

• ChemBase编号: 614621
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c12c([nH]c(n1)C(CN1CCN(CC1)C)(C)C)c(nn2c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)CC(c1[nH]c2c(n1)n(nc2C)c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N6/c1-15-17-18(26(23-15)16-8-6-5-7-9-16)22-19(21-17)20(2,3)14-25-12-10-24(4)11-13-25/h5-9H,10-14H2,1-4H3,(H,21,22)
• InChIKey: PXOBUPZNARVDPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.773573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09499828
• LogD (pH = 7.4): 1.7066878
• Log P: 2.5406344
• 摩尔折射率: 105.8185 cm^3
• 极化性: 41.670815 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.8
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4