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

• ChemBase编号: 741906
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12nc(c3cc4c(cc3OC)CCC4)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: COc1cc2CCCc2cc1c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-26-18-9-15-6-2-5-14(15)8-16(18)19-23-17-11-22-25(20(17)24-19)12-13-4-3-7-21-10-13/h3-4,7-11H,2,5-6,12H2,1H3,(H,23,24)
• InChIKey: WXFQPCJXDGPRBT-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)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• 别名: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-(3-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.034503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9264886
• LogD (pH = 7.4): 3.0689018
• Log P: 3.079962
• 摩尔折射率: 120.9757 cm^3
• 极化性: 38.67387 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.2
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4