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

• ChemBase编号: 426386
• 分子式: C23H17ClFN3O
• 平均质量: 405.8519832
• 单一同位素质量: 405.10441808
• SMILES: c12C(N(C(=O)c3cnccc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccnc1)Cl
• InChI: InChI=1S/C23H17ClFN3O/c24-17-7-3-8-18(25)20(17)22-21-16(15-6-1-2-9-19(15)27-21)10-12-28(22)23(29)14-5-4-11-26-13-14/h1-9,11,13,22,27H,10,12H2
• InChIKey: SJWBLPFLMIHRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.362806
• LogD (pH = 7.4): 4.3676157
• Log P: 4.367677
• 摩尔折射率: 110.9631 cm^3
• 极化性: 42.958477 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: -5.91
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2