1-{5-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 316137
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n[nH]1)C(=O)C)C2c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C24H22N4O2/c1-14-6-5-7-16(12-14)23-22-18(17-8-3-4-9-19(17)25-22)10-11-28(23)24(30)21-13-20(15(2)29)26-27-21/h3-9,12-13,23,25H,10-11H2,1-2H3,(H,26,27)
• InChIKey: POHCGUNIGUJSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[1-(3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.822904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5176978
• LogD (pH = 7.4): 3.3845584
• Log P: 3.5197074
• 摩尔折射率: 116.7357 cm^3
• 极化性: 44.670578 Å^3
• 极化表面积: 81.85 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: 2
• Log P: 3.54
• LOG S: -6.47
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3