2-{[4-(1H-indol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol

• ChemBase编号: 532199
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(C2N(Cc3c(ccc(c3)C)O)CCc3c2nc[nH]3)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2c(C1c1cc3c([nH]1)cccc3)nc[nH]2)O
• InChI: InChI=1S/C22H22N4O/c1-14-6-7-20(27)16(10-14)12-26-9-8-18-21(24-13-23-18)22(26)19-11-15-4-2-3-5-17(15)25-19/h2-7,10-11,13,22,25,27H,8-9,12H2,1H3,(H,23,24)
• InChIKey: SKXSLNGTOZRYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-indol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol
• IUPAC传统名: 2-{[4-(1H-indol-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol
• 别名: 2-{[4-(1H-indol-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 9.09371
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.753265
• LogD (pH = 7.4): 3.225588
• Log P: 3.3756025
• 摩尔折射率: 107.2874 cm^3
• 极化性: 42.019737 Å^3
• 极化表面积: 67.94 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: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -2.01
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3