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

• ChemBase编号: 207157
• 分子式: C25H17BrFN3O
• 平均质量: 474.3243832
• 单一同位素质量: 473.0539024
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H17BrFN3O/c26-17-5-3-4-16(12-17)23-24-20(19-6-1-2-7-21(19)29-24)13-22(30-23)25(31)28-14-15-8-10-18(27)11-9-15/h1-13,29H,14H2,(H,28,31)
• InChIKey: UNGVVKNVSUZVPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263067
• PubChem CID: 5576877

理论计算性质

• Acid pKa: 12.356629
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.0023828
• LogD (pH = 7.4): 6.002379
• Log P: 6.002383
• 摩尔折射率: 122.1344 cm^3
• 极化性: 49.657555 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds