1-{2-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 369147
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C25H24N4O4/c1-15-13-16(7-8-20(15)33-2)25-24-18(17-5-3-4-6-19(17)26-24)11-12-28(25)23(32)14-29-22(31)10-9-21(30)27-29/h3-10,13,25-26H,11-12,14H2,1-2H3,(H,27,30)
• InChIKey: ZDUVAAKDBIWBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.453356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.051219
• LogD (pH = 7.4): 2.0508833
• Log P: 2.0512233
• 摩尔折射率: 123.9217 cm^3
• 极化性: 47.896954 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -5.58
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 3