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

• ChemBase编号: 468124
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C18H17N5O2/c1-24-13-5-6-14(16(8-13)25-2)17-21-15-10-20-23(18(15)22-17)11-12-4-3-7-19-9-12/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: YYXXHIGDVJVBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.067129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7603289
• LogD (pH = 7.4): 1.9041585
• Log P: 1.9146053
• 摩尔折射率: 114.5577 cm^3
• 极化性: 36.544262 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: 2.31
• LOG S: -2.32
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7