3-fluoro-5-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 534656
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc(C#N)cc(c2)F)CC1)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H16FN5O2/c1-21-16(24)9-15(11-20-21)22-2-4-23(5-3-22)17(25)13-6-12(10-19)7-14(18)8-13/h6-9,11H,2-5H2,1H3
• InChIKey: SUMWTFJXWVWIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5293125
• LogD (pH = 7.4): 0.5293129
• Log P: 0.5293129
• 摩尔折射率: 91.4816 cm^3
• 极化性: 32.70499 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.74
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 2