2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 547429
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C19H20FN5O2/c1-13-8-18(26)25(22-14(13)2)12-19(27)23(3)10-15-9-21-24(11-15)17-6-4-16(20)5-7-17/h4-9,11H,10,12H2,1-3H3
• InChIKey: QWQGMGRHXOYEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.601674
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3936839
• LogD (pH = 7.4): 1.3937149
• Log P: 1.3937154
• 摩尔折射率: 100.5821 cm^3
• 极化性: 37.67639 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.39
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5