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

• ChemBase编号: 691573
• 分子式: C22H21ClN4
• 平均质量: 376.88194
• 单一同位素质量: 376.14547437
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1cn(nc1)C
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H21ClN4/c1-26-13-15(12-24-26)14-27-10-9-19-18-7-2-3-8-20(18)25-21(19)22(27)16-5-4-6-17(23)11-16/h2-8,11-13,22,25H,9-10,14H2,1H3
• InChIKey: OWWKQXZJYTZLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(3-chlorophenyl)-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: 16.271547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2502728
• LogD (pH = 7.4): 4.50937
• Log P: 4.513912
• 摩尔折射率: 121.4779 cm^3
• 极化性: 43.252796 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: 4.41
• LOG S: -5.6
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3