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

• ChemBase编号: 322590
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C28H24N4O2/c1-17-9-3-4-10-18(17)26-24-21(19-11-7-8-14-23(19)29-24)15-16-32(26)28(34)25-20-12-5-6-13-22(20)27(33)31(2)30-25/h3-14,26,29H,15-16H2,1-2H3
• InChIKey: IKGMQOVBWGLAJS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.7395
• LogD (pH = 7.4): 4.7395
• Log P: 4.7395
• 摩尔折射率: 132.5137 cm^3
• 极化性: 50.83277 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: 3.8
• LOG S: -7.56
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2