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

• ChemBase编号: 204506
• 分子式: C25H17F2N3O
• 平均质量: 413.4187864
• 单一同位素质量: 413.13396862
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(c2ccc(cc2)F)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H17F2N3O/c26-17-9-5-15(6-10-17)14-28-25(31)22-13-20-19-3-1-2-4-21(19)29-24(20)23(30-22)16-7-11-18(27)12-8-16/h1-13,29H,14H2,(H,28,31)
• InChIKey: NTUVWIOPRCSAHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260416
• PubChem CID: 5574933

理论计算性质

• Acid pKa: 12.392176
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.376327
• LogD (pH = 7.4): 5.3763285
• Log P: 5.3763328
• 摩尔折射率: 114.728 cm^3
• 极化性: 46.69314 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