1-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 366225
• 分子式: C26H21FN4O
• 平均质量: 424.4695432
• 单一同位素质量: 424.16993953
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)C(=O)Cn1nc2c(c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C26H21FN4O/c27-19-11-9-17(10-12-19)26-25-21(20-6-2-4-8-23(20)28-25)13-14-31(26)24(32)16-30-15-18-5-1-3-7-22(18)29-30/h1-12,15,26,28H,13-14,16H2
• InChIKey: MBWFRRXISLSBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.18029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6048775
• LogD (pH = 7.4): 4.6048923
• Log P: 4.6048927
• 摩尔折射率: 132.1252 cm^3
• 极化性: 48.393066 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.82
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3