6-{3-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 417265
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4O2/c1-16-5-4-6-17(15-16)25-24-20(19-7-2-3-8-21(19)26-24)13-14-29(25)23(31)12-10-18-9-11-22(30)28-27-18/h2-8,15,25-26H,9-14H2,1H3,(H,28,30)
• InChIKey: VKZJLLRSFCNCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[1-(3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1236973
• LogD (pH = 7.4): 3.1237457
• Log P: 3.123759
• 摩尔折射率: 120.0865 cm^3
• 极化性: 46.991745 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -6.32
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4