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

• ChemBase编号: 183699
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(cc1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)C(C)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O2/c1-12(2)13-7-9-14(10-8-13)19-20-16(11-18(23-19)21(24)25)15-5-3-4-6-17(15)22-20/h3-10,12,18-19,22-23H,11H2,1-2H3,(H,24,25)
• InChIKey: CSVSRMZSIDQBRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239609
• PubChem CID: 3329958

理论计算性质

• Acid pKa: 1.8125423
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8446177
• LogD (pH = 7.4): 1.8111264
• Log P: 1.8447638
• 摩尔折射率: 97.8831 cm^3
• 极化性: 39.272324 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

• 分类: Derivatives & analogs of Natural Compounds