4-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 496471
• 分子式: C22H21FN4
• 平均质量: 360.4273432
• 单一同位素质量: 360.17502491
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H21FN4/c1-26-13-15(12-24-26)14-27-11-10-19-18-4-2-3-5-20(18)25-21(19)22(27)16-6-8-17(23)9-7-16/h2-9,12-13,22,25H,10-11,14H2,1H3
• InChIKey: AZMAGZNSUUIDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(4-fluorophenyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7091374
• LogD (pH = 7.4): 4.0460277
• Log P: 4.0525694
• 摩尔折射率: 116.8895 cm^3
• 极化性: 41.02755 Å^3
• 极化表面积: 36.85 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: 3.83
• LOG S: -5.21
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3