1-(3-bromophenyl)-N-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205550
• 分子式: C25H17BrClN3O
• 平均质量: 490.77898
• 单一同位素质量: 489.02435186
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H17BrClN3O/c26-17-7-4-6-16(12-17)23-24-20(19-9-1-2-10-21(19)29-24)13-22(30-23)25(31)28-14-15-5-3-8-18(27)11-15/h1-13,29H,14H2,(H,28,31)
• InChIKey: QMKBCBWHRJNXBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261460
• PubChem CID: 5783553

理论计算性质

• Acid pKa: 12.356615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.463725
• LogD (pH = 7.4): 6.4637218
• Log P: 6.463726
• 摩尔折射率: 126.7228 cm^3
• 极化性: 51.87148 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds