1-(2,5-dimethoxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209260
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCn1cncc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1cncc1)OC
• InChI: InChI=1S/C26H25N5O3/c1-33-17-8-9-23(34-2)20(14-17)25-24-19(18-6-3-4-7-21(18)29-24)15-22(30-25)26(32)28-10-5-12-31-13-11-27-16-31/h3-4,6-9,11,13-16,29H,5,10,12H2,1-2H3,(H,28,32)
• InChIKey: KPZGLHMGUMZXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-[3-(imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164265170
• PubChem CID: 6216715

理论计算性质

• Acid pKa: 12.164663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4851627
• LogD (pH = 7.4): 2.949328
• Log P: 3.0179996
• 摩尔折射率: 129.4149 cm^3
• 极化性: 52.958008 Å^3
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds