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

• ChemBase编号: 419634
• 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(C2c1cc(OC)ccc1)Cc1c(nn(c1)CC)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C25H28N4O/c1-4-29-16-19(17(2)27-29)15-28-13-12-22-21-10-5-6-11-23(21)26-24(22)25(28)18-8-7-9-20(14-18)30-3/h5-11,14,16,25-26H,4,12-13,15H2,1-3H3
• InChIKey: AFEPGCWUZSBSPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5898283
• LogD (pH = 7.4): 4.221778
• Log P: 4.2403746
• 摩尔折射率: 132.4764 cm^3
• 极化性: 47.539032 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: -5.38
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3