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

• ChemBase编号: 826123
• 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)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)F
• InChI: InChI=1S/C23H19F2N3/c24-16-7-8-20(25)19(12-16)23-22-18(17-5-1-2-6-21(17)27-22)9-11-28(23)14-15-4-3-10-26-13-15/h1-8,10,12-13,23,27H,9,11,14H2
• InChIKey: BEJKZVKCVUAPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.450138
• LogD (pH = 7.4): 4.5483327
• Log P: 4.549739
• 摩尔折射率: 106.0456 cm^3
• 极化性: 41.19223 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: -5.08
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3