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

• ChemBase编号: 583068
• 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(C2c1c(OCC)cccc1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H28N4O/c1-4-30-23-12-8-6-10-21(23)25-24-20(19-9-5-7-11-22(19)26-24)13-14-29(25)16-18-15-28(3)27-17(18)2/h5-12,15,25-26H,4,13-14,16H2,1-3H3
• InChIKey: ZESIDJQSCCGZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6896257
• LogD (pH = 7.4): 4.2266226
• Log P: 4.2403746
• 摩尔折射率: 132.4764 cm^3
• 极化性: 47.539284 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: -5.63
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3