3-{[5-(2-fluoro-4,5-dimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine

• ChemBase编号: 529793
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)F)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: COc1cc(c(cc1OC)F)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C18H16FN5O2/c1-25-15-6-12(13(19)7-16(15)26-2)17-22-14-9-21-24(18(14)23-17)10-11-4-3-5-20-8-11/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: OFQAYXXANWTJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2-fluoro-4,5-dimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-(2-fluoro-4,5-dimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• 别名: 5-(2-fluoro-4,5-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.855411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9074745
• LogD (pH = 7.4): 2.0419252
• Log P: 2.0573072
• 摩尔折射率: 114.7741 cm^3
• 极化性: 36.220917 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.77
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 8