1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 502302
• 分子式: C24H19FN6O
• 平均质量: 426.4456632
• 单一同位素质量: 426.16043748
• SMILES: c12C(N(C(=O)Cc3cn4c(ncn4)nc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C24H19FN6O/c25-19-7-3-1-6-18(19)23-22-17(16-5-2-4-8-20(16)29-22)9-10-30(23)21(32)11-15-12-26-24-27-14-28-31(24)13-15/h1-8,12-14,23,29H,9-11H2
• InChIKey: OKGLIGZTZVWJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• 别名: 1-(2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2007763
• LogD (pH = 7.4): 3.2007773
• Log P: 3.2007773
• 摩尔折射率: 129.9135 cm^3
• 极化性: 45.231014 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.78
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3