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

• ChemBase编号: 842544
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1cn(nc1)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H24N4O/c1-26-14-16(13-24-26)15-27-11-10-20-19-8-3-4-9-21(19)25-22(20)23(27)17-6-5-7-18(12-17)28-2/h3-9,12-14,23,25H,10-11,15H2,1-2H3
• InChIKey: IHSRCLVGXQRSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(3-methoxyphenyl)-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: 16.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2153554
• LogD (pH = 7.4): 3.7390351
• Log P: 3.7521963
• 摩尔折射率: 123.1363 cm^3
• 极化性: 43.929756 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.72
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3