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

• ChemBase编号: 626382
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1cn(nc1)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H24N4/c1-16-6-5-7-18(12-16)23-22-20(19-8-3-4-9-21(19)25-22)10-11-27(23)15-17-13-24-26(2)14-17/h3-9,12-14,23,25H,10-11,15H2,1-2H3
• InChIKey: JELPYSIMPIOYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-4-{[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrazole
• 别名: 1-(3-methylphenyl)-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: 16.271563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5141585
• LogD (pH = 7.4): 4.3859696
• Log P: 4.423289
• 摩尔折射率: 121.7143 cm^3
• 极化性: 43.218246 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.42
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3