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

• ChemBase编号: 765075
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12c(nc([nH]2)c2cc3c(cc2OC)CCC3)n(nc1c1cnccc1)C
• Canonical SMILES: COc1cc2CCCc2cc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C20H19N5O/c1-25-20-18(17(24-25)14-7-4-8-21-11-14)22-19(23-20)15-9-12-5-3-6-13(12)10-16(15)26-2/h4,7-11H,3,5-6H2,1-2H3,(H,22,23)
• InChIKey: GWVKLYGNCAHKGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3600829
• LogD (pH = 7.4): 3.3615086
• Log P: 3.3885646
• 摩尔折射率: 121.1273 cm^3
• 极化性: 40.067547 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3