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

• ChemBase编号: 779919
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c([nH]1)cnn2Cc1ccncc1)OC
• InChI: InChI=1S/C18H17N5O2/c1-24-13-3-4-16(25-2)14(9-13)17-21-15-10-20-23(18(15)22-17)11-12-5-7-19-8-6-12/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: ZXGOXMNKTHZOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.921794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7460533
• LogD (pH = 7.4): 1.9006847
• Log P: 1.9146053
• 摩尔折射率: 114.5577 cm^3
• 极化性: 36.54569 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