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

• ChemBase编号: 351145
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12C(N(C(=O)c3nn(c(=O)cc3)C)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C24H22N4O2/c1-15-7-3-4-8-16(15)23-22-18(17-9-5-6-10-19(17)25-22)13-14-28(23)24(30)20-11-12-21(29)27(2)26-20/h3-12,23,25H,13-14H2,1-2H3
• InChIKey: UXHLBAUIGULQHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6075685
• LogD (pH = 7.4): 3.6075685
• Log P: 3.6075685
• 摩尔折射率: 116.9548 cm^3
• 极化性: 44.90937 Å^3
• 极化表面积: 68.77 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.99
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2