5-{4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 488001
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(CC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)c([nH]2)C
• InChI: InChI=1S/C20H22FN5O2/c1-13-16(17-9-14(21)3-4-18(17)23-13)11-20(28)26-7-5-25(6-8-26)15-10-19(27)24(2)22-12-15/h3-4,9-10,12,23H,5-8,11H2,1-2H3
• InChIKey: BYCQYFZMDFROGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.332985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9517038
• LogD (pH = 7.4): 0.9517054
• Log P: 0.9517054
• 摩尔折射率: 106.0476 cm^3
• 极化性: 39.799587 Å^3
• 极化表面积: 72.01 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: 2.28
• LOG S: -3.94
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3