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

• ChemBase编号: 575196
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12c(nc(c3c(n(nc3)c3ccccc3)C)[nH]2)n(nc1c1cnccc1)C
• Canonical SMILES: Cc1c(cnn1c1ccccc1)c1nc2c([nH]1)c(nn2C)c1cccnc1
• InChI: InChI=1S/C20H17N7/c1-13-16(12-22-27(13)15-8-4-3-5-9-15)19-23-18-17(14-7-6-10-21-11-14)25-26(2)20(18)24-19/h3-12H,1-2H3,(H,23,24)
• InChIKey: SSMNPALVWHGHII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.329601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7990913
• LogD (pH = 7.4): 2.7815433
• Log P: 2.8239303
• 摩尔折射率: 125.2943 cm^3
• 极化性: 41.787613 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5