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

• ChemBase编号: 831943
• 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(C2c1c(c(c(cc1)OC)C)C)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C25H28N4O/c1-16-17(2)23(30-4)10-9-19(16)25-24-21(20-7-5-6-8-22(20)27-24)11-12-29(25)15-18-13-26-28(3)14-18/h5-10,13-14,25,27H,11-12,15H2,1-4H3
• InChIKey: DDKDXYRKLKZEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-methoxy-2,3-dimethylphenyl)-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-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(4-methoxy-2,3-dimethylphenyl)-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: 16.271353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9439166
• LogD (pH = 7.4): 4.74817
• Log P: 4.779039
• 摩尔折射率: 133.2187 cm^3
• 极化性: 47.463516 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: 4.51
• LOG S: -5.61
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3