3-[5-(3-cyclohexyl-1H-pyrazol-4-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 744849
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(nc([nH]2)c2c(n[nH]c2)C2CCCCC2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1c[nH]nc1C1CCCCC1)c1cccnc1
• InChI: InChI=1S/C19H21N7/c1-26-19-17(16(25-26)13-8-5-9-20-10-13)22-18(23-19)14-11-21-24-15(14)12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,21,24)(H,22,23)
• InChIKey: MVGWMRXFPLUWRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.258919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0634089
• LogD (pH = 7.4): 3.0383146
• Log P: 3.087607
• 摩尔折射率: 121.264 cm^3
• 极化性: 39.951748 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.71
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3