1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 187408
• 分子式: C19H15F3N2O2
• 平均质量: 360.3298096
• 单一同位素质量: 360.10856239
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cccc(c2)C(F)(F)F)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H15F3N2O2/c20-19(21,22)11-5-3-4-10(8-11)16-17-13(9-15(24-16)18(25)26)12-6-1-2-7-14(12)23-17/h1-8,15-16,23-24H,9H2,(H,25,26)
• InChIKey: BCAAQHIVHZXLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164243318
• PubChem CID: 3556999

理论计算性质

• Acid pKa: 1.9318988
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4845794
• LogD (pH = 7.4): 1.4333044
• Log P: 1.4848486
• 摩尔折射率: 89.666 cm^3
• 极化性: 34.759895 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds