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

• ChemBase编号: 398222
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12c(nc(c3c(n(nc3C)c3ccccc3)C)[nH]2)n(nc1c1cnccc1)C
• Canonical SMILES: Cc1nn(c(c1c1nc2c([nH]1)c(nn2C)c1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C21H19N7/c1-13-17(14(2)28(25-13)16-9-5-4-6-10-16)20-23-19-18(15-8-7-11-22-12-15)26-27(3)21(19)24-20/h4-12H,1-3H3,(H,23,24)
• InChIKey: ULILQQYTEXOKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 5-(3,5-dimethyl-1-phenyl-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: 8.290843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.930811
• LogD (pH = 7.4): 2.9092486
• Log P: 2.9553003
• 摩尔折射率: 129.8858 cm^3
• 极化性: 43.551666 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: 3.31
• LOG S: -4.72
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3