9-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-9H-carbazole; acetic acid

• ChemBase编号: 200821
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: c12[nH]c3c(c1CCNC2c1cc2c(n(c4c2cccc4)C)cc1)cccc3.C(=O)(O)C
• Canonical SMILES: Cn1c2ccccc2c2c1ccc(c2)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C24H21N3.C2H4O2/c1-27-21-9-5-3-7-17(21)19-14-15(10-11-22(19)27)23-24-18(12-13-25-23)16-6-2-4-8-20(16)26-24;1-2(3)4/h2-11,14,23,25-26H,12-13H2,1H3;1H3,(H,3,4)
• InChIKey: AJNPCHHCPDGZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-9H-carbazole; acetic acid
• IUPAC传统名: 9-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}carbazole; acetic acid

登记号

• PubChem SID: 164256731
• PubChem CID: 52993888

理论计算性质

• Acid pKa: 16.279613
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.9758804
• LogD (pH = 7.4): 3.6739514
• Log P: 4.715802
• 摩尔折射率: 110.1733 cm^3
• 极化性: 46.166496 Å^3
• 极化表面积: 32.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds