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

• ChemBase编号: 430923
• 分子式: C24H22F2N4O2
• 平均质量: 436.4538864
• 单一同位素质量: 436.1710824
• SMILES: c12C(N(C(=O)CCC3=NNC(=O)CC3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H22F2N4O2/c25-14-5-8-19(26)18(13-14)24-23-17(16-3-1-2-4-20(16)27-23)11-12-30(24)22(32)10-7-15-6-9-21(31)29-28-15/h1-5,8,13,24,27H,6-7,9-12H2,(H,29,31)
• InChIKey: PMUAMBHDMVDKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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: 11.88438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.89573
• LogD (pH = 7.4): 2.8957288
• Log P: 2.8957415
• 摩尔折射率: 115.4781 cm^3
• 极化性: 44.548836 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: 2.81
• LOG S: -6.58
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4