1,2-dimethyl-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-indol-5-ol

• ChemBase编号: 835605
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCc3c(C1)nc([nH]3)c1ccccc1)c(n2C)C
• InChI: InChI=1S/C23H22N4O2/c1-14-21(17-12-16(28)8-9-20(17)26(14)2)23(29)27-11-10-18-19(13-27)25-22(24-18)15-6-4-3-5-7-15/h3-9,12,28H,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: GPXBWAKFDYYOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}indol-5-ol
• 别名: 1,2-dimethyl-3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1H-indol-5-ol

理论计算性质

JChem

• 摩尔折射率: 123.4879 cm^3
• 极化性: 43.97744 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.497141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6974418
• LogD (pH = 7.4): 2.9256656
• Log P: 2.9331057

Provided by Chembridge

• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.17