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

• ChemBase编号: 822864
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12c(nc([nH]2)c2cc(Cn3nccc3)ccc2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccc(c1)Cn1cccn1)c1cccnc1
• InChI: InChI=1S/C20H17N7/c1-26-20-18(17(25-26)16-7-3-8-21-12-16)23-19(24-20)15-6-2-5-14(11-15)13-27-10-4-9-22-27/h2-12H,13H2,1H3,(H,23,24)
• InChIKey: VXRQOWUPTVZIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.803904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.651075
• LogD (pH = 7.4): 2.675658
• Log P: 2.6908836
• 摩尔折射率: 135.2989 cm^3
• 极化性: 41.072773 Å^3
• 极化表面积: 77.21 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: 3.02
• LOG S: -4.37
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5