1-(3-bromophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 203977
• 分子式: C24H20BrN5O
• 平均质量: 474.3525
• 单一同位素质量: 473.08512229
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCCn1cncc1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C24H20BrN5O/c25-17-6-3-5-16(13-17)22-23-19(18-7-1-2-8-20(18)28-23)14-21(29-22)24(31)27-9-4-11-30-12-10-26-15-30/h1-3,5-8,10,12-15,28H,4,9,11H2,(H,27,31)
• InChIKey: DCKLSTAFLGOVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-bromophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(3-bromophenyl)-N-[3-(imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164259887
• PubChem CID: 6061683

理论计算性质

• Acid pKa: 12.360017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.569258
• LogD (pH = 7.4): 4.0334253
• Log P: 4.102095
• 摩尔折射率: 124.1113 cm^3
• 极化性: 50.509735 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 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