1-{3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 204347
• 分子式: C25H25BrN4O3
• 平均质量: 509.395
• 单一同位素质量: 508.11100268
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(Cn2nc(c(c2C)Br)C)c(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)Br)C)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C25H25BrN4O3/c1-13-22(26)14(2)30(29-13)12-16-10-15(8-9-21(16)33-3)23-24-18(11-20(28-23)25(31)32)17-6-4-5-7-19(17)27-24/h4-10,20,23,27-28H,11-12H2,1-3H3,(H,31,32)
• InChIKey: FQINQIAMHUVWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-{3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164260257
• PubChem CID: 4352687

理论计算性质

• Acid pKa: 1.362609
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6900253
• LogD (pH = 7.4): 1.6459342
• Log P: 1.689272
• 摩尔折射率: 141.0355 cm^3
• 极化性: 50.703354 Å^3
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds