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

• ChemBase编号: 550542
• 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(c(cc1)OC)C)Cc1n[nH]cc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H24N4O/c1-15-13-16(7-8-21(15)28-2)23-22-19(18-5-3-4-6-20(18)25-22)10-12-27(23)14-17-9-11-24-26-17/h3-9,11,13,23,25H,10,12,14H2,1-2H3,(H,24,26)
• InChIKey: FSVGNGPYJQQHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-{[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.18701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0497823
• LogD (pH = 7.4): 4.220734
• Log P: 4.2234135
• 摩尔折射率: 112.4393 cm^3
• 极化性: 43.935375 Å^3
• 极化表面积: 56.94 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: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -4.67
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3