3-[5-(2,6-dimethoxyphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 576230
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(nc([nH]2)c2c(OC)cccc2OC)n(nc1c1cnccc1)C
• Canonical SMILES: COc1cccc(c1c1[nH]c2c(n1)n(nc2c1cccnc1)C)OC
• InChI: InChI=1S/C18H17N5O2/c1-23-18-16(15(22-23)11-6-5-9-19-10-11)20-17(21-18)14-12(24-2)7-4-8-13(14)25-3/h4-10H,1-3H3,(H,20,21)
• InChIKey: XXEVMHPRKACGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,6-dimethoxyphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(2,6-dimethoxyphenyl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 5-(2,6-dimethoxyphenyl)-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.161883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.201239
• LogD (pH = 7.4): 2.1627338
• Log P: 2.223208
• 摩尔折射率: 114.7093 cm^3
• 极化性: 37.93025 Å^3
• 极化表面积: 77.85 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.44
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7