6-chloro-2-{2-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 591082
• 分子式: C23H18ClFN4O2
• 平均质量: 436.8660232
• 单一同位素质量: 436.11023174
• SMILES: c12C(N(C(=O)Cn3nc(ccc3=O)Cl)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(=O)n(n1)CC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H18ClFN4O2/c24-19-9-10-20(30)29(27-19)13-21(31)28-12-11-15-14-5-2-4-8-18(14)26-22(15)23(28)16-6-1-3-7-17(16)25/h1-10,23,26H,11-13H2
• InChIKey: YVWYSVRWJPWQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.191109
• LogD (pH = 7.4): 3.191109
• Log P: 3.191109
• 摩尔折射率: 116.7271 cm^3
• 极化性: 44.644188 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -6.53
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3