1-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207343
• 分子式: C24H17BrN4O
• 平均质量: 457.32198
• 单一同位素质量: 456.05857318
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H17BrN4O/c25-17-7-3-6-16(11-17)22-23-19(18-8-1-2-9-20(18)28-23)12-21(29-22)24(30)27-14-15-5-4-10-26-13-15/h1-13,28H,14H2,(H,27,30)
• InChIKey: OILXAFOIQPCNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263253
• PubChem CID: 5577149

理论计算性质

• Acid pKa: 12.356553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.569481
• LogD (pH = 7.4): 4.640991
• Log P: 4.642009
• 摩尔折射率: 119.7611 cm^3
• 极化性: 49.116116 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 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