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

• ChemBase编号: 669335
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C18H17N5O2/c1-24-15-4-3-13(9-16(15)25-2)17-21-14-10-20-23(18(14)22-17)11-12-5-7-19-8-6-12/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: CKSKGPRSCFSWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7312051
• LogD (pH = 7.4): 1.9072095
• Log P: 1.9146053
• 摩尔折射率: 114.5577 cm^3
• 极化性: 36.540092 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: 2.52
• LOG S: -2.5
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7