1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 711159
• 分子式: C13H11F3N4O2
• 平均质量: 312.2472496
• 单一同位素质量: 312.08341027
• SMILES: n1c(C(=O)NC(C(F)(F)F)c2ncccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H11F3N4O2/c1-20-10(21)6-5-9(19-20)12(22)18-11(13(14,15)16)8-4-2-3-7-17-8/h2-7,11H,1H3,(H,18,22)
• InChIKey: PREJCBWTKDCFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.720976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.050032
• LogD (pH = 7.4): 1.0404154
• Log P: 1.0584311
• 摩尔折射率: 70.9768 cm^3
• 极化性: 25.833809 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.47
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4