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

• ChemBase编号: 512932
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H26N4O/c1-16-12-18(8-9-22(16)29-3)24-23-20(19-6-4-5-7-21(19)26-23)10-11-28(24)15-17-13-25-27(2)14-17/h4-9,12-14,24,26H,10-11,15H2,1-3H3
• InChIKey: AJMOWAQFUMATME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(4-methoxy-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: 16.27156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6360655
• LogD (pH = 7.4): 4.2481256
• Log P: 4.265618
• 摩尔折射率: 128.1775 cm^3
• 极化性: 45.69698 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: 4.11
• LOG S: -5.44
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3