4-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 762963
• 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(OC)ccc1)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C24H26N4O/c1-16-18(14-25-27(16)2)15-28-12-11-21-20-9-4-5-10-22(20)26-23(21)24(28)17-7-6-8-19(13-17)29-3/h4-10,13-14,24,26H,11-12,15H2,1-3H3
• InChIKey: CPESYOBWHRSJMA-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}-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethylpyrazole
• 别名: 2-[(1,5-dimethyl-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): 3.2374926
• LogD (pH = 7.4): 3.9294627
• Log P: 3.9517577
• 摩尔折射率: 128.286 cm^3
• 极化性: 45.694363 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: 3.83
• LOG S: -5.08
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3