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

• ChemBase编号: 602397
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C26H30N4O/c1-4-30-17-20(18(3)28-30)16-29-15-14-23-22-8-6-7-9-24(22)27-25(23)26(29)19-10-12-21(13-11-19)31-5-2/h6-13,17,26-27H,4-5,14-16H2,1-3H3
• InChIKey: UYTIAFXIQSTCNY-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-ethyl-3-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethyl-3-methylpyrazole
• 别名: 1-(4-ethoxyphenyl)-2-[(1-ethyl-3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9445524
• LogD (pH = 7.4): 4.5784726
• Log P: 4.5971823
• 摩尔折射率: 137.225 cm^3
• 极化性: 49.38522 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.02
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3