2-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine

• ChemBase编号: 441656
• 分子式: C23H17ClFN3O
• 平均质量: 405.8519832
• 单一同位素质量: 405.10441808
• SMILES: c12C(N(C(=O)c3ncccc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccn1)Cl
• InChI: InChI=1S/C23H17ClFN3O/c24-16-7-5-8-17(25)20(16)22-21-15(14-6-1-2-9-18(14)27-21)11-13-28(22)23(29)19-10-3-4-12-26-19/h1-10,12,22,27H,11,13H2
• InChIKey: IIOZMMMVWFQPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• IUPAC传统名: 2-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• 别名: 1-(2-chloro-6-fluorophenyl)-2-(2-pyridinylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.176428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.753513
• LogD (pH = 7.4): 4.7535276
• Log P: 4.7535276
• 摩尔折射率: 110.5911 cm^3
• 极化性: 42.963467 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2