4-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-imidazole

• ChemBase编号: 323576
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c12C(N(C(=O)c3nc[nH]c3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C23H22N4O3/c1-29-19-9-5-7-16(22(19)30-2)21-20-15(14-6-3-4-8-17(14)26-20)10-11-27(21)23(28)18-12-24-13-25-18/h3-9,12-13,21,26H,10-11H2,1-2H3,(H,24,25)
• InChIKey: GCJZBAFRGWCNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-imidazole
• IUPAC传统名: 4-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-imidazole
• 别名: 1-(2,3-dimethoxyphenyl)-2-(1H-imidazol-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 10.853076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7838998
• LogD (pH = 7.4): 2.7904072
• Log P: 2.7906408
• 摩尔折射率: 113.608 cm^3
• 极化性: 44.19522 Å^3
• 极化表面积: 83.24 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: 2
• Log P: 2.55
• LOG S: -5.24
• 极化表面积: 83.24 Å^2
• 可自由旋转的化学键: 2