2-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase编号: 330221
• 分子式: C23H19F2N3
• 平均质量: 375.4138664
• 单一同位素质量: 375.15470406
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1)F
• InChI: InChI=1S/C23H19F2N3/c24-15-8-9-20(25)19(13-15)23-22-18(17-6-1-2-7-21(17)27-22)10-12-28(23)14-16-5-3-4-11-26-16/h1-9,11,13,23,27H,10,12,14H2
• InChIKey: IRSYNTQHMUCGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC传统名: 2-{[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• 别名: 1-(2,5-difluorophenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5959797
• LogD (pH = 7.4): 4.6307483
• Log P: 4.631211
• 摩尔折射率: 105.5234 cm^3
• 极化性: 41.19308 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.44
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3