3-cyclohexyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 773485
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H24N4O/c26-21(16-12-22-24-20(16)14-6-2-1-3-7-14)25-11-10-19-17(13-25)15-8-4-5-9-18(15)23-19/h4-5,8-9,12,14,23H,1-3,6-7,10-11,13H2,(H,22,24)
• InChIKey: AOFSVGMYAJKXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• 别名: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 11.171269
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3746073
• LogD (pH = 7.4): 3.3746436
• Log P: 3.374718
• 摩尔折射率: 103.4075 cm^3
• 极化性: 39.811016 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.55
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2