1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206876
• 分子式: C24H17ClN4O
• 平均质量: 412.87098
• 单一同位素质量: 412.10908886
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C24H17ClN4O/c25-19-9-3-1-8-17(19)22-23-18(16-7-2-4-10-20(16)28-23)12-21(29-22)24(30)27-14-15-6-5-11-26-13-15/h1-13,28H,14H2,(H,27,30)
• InChIKey: OQCHRRFAEAZIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262786
• PubChem CID: 5576663

理论计算性质

• Acid pKa: 12.230812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4047728
• LogD (pH = 7.4): 4.4762816
• Log P: 4.477301
• 摩尔折射率: 116.9431 cm^3
• 极化性: 48.43639 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 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