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

• ChemBase编号: 357733
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c12c(nc([nH]2)c2ccc(n3nccc3)cc2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(cc1)n1cccn1)c1cccnc1
• InChI: InChI=1S/C19H15N7/c1-25-19-17(16(24-25)14-4-2-9-20-12-14)22-18(23-19)13-5-7-15(8-6-13)26-11-3-10-21-26/h2-12H,1H3,(H,22,23)
• InChIKey: AOKMOFNIYWTEPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.5769854
• LogD (pH = 7.4): 2.6125476
• Log P: 2.624369
• 摩尔折射率: 120.1446 cm^3
• 极化性: 40.008896 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
• Acid pKa: 8.924479
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1