6-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 682570
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nn(c(=O)cc1)C)C2c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C25H24N4O2/c1-3-16-8-10-17(11-9-16)24-23-19(18-6-4-5-7-20(18)26-23)14-15-29(24)25(31)21-12-13-22(30)28(2)27-21/h4-13,24,26H,3,14-15H2,1-2H3
• InChIKey: GQCKLEWWPKRFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[1-(4-ethylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.180018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.052137
• LogD (pH = 7.4): 4.052137
• Log P: 4.052137
• 摩尔折射率: 121.5558 cm^3
• 极化性: 46.752712 Å^3
• 极化表面积: 68.77 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: 3.0
• LOG S: -7.64
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2