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

• ChemBase编号: 849515
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1c(n(nc1)C)C
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4O/c1-4-30-20-11-9-18(10-12-20)25-24-22(21-7-5-6-8-23(21)27-24)13-14-29(25)16-19-15-26-28(3)17(19)2/h5-12,15,25,27H,4,13-14,16H2,1-3H3
• InChIKey: KYZYLORGXSQUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethylpyrazole
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5878744
• LogD (pH = 7.4): 4.2858686
• Log P: 4.3085656
• 摩尔折射率: 133.0346 cm^3
• 极化性: 47.5405 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.72
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3