2-methyl-6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 649718
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1n(c(=O)ccc1c1c(n2nccc2)cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H14N4O/c1-11-4-5-12(13-6-7-15(20)18(2)17-13)14(10-11)19-9-3-8-16-19/h3-10H,1-2H3
• InChIKey: VGHCERKWSZRTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridazin-3-one
• 别名: 2-methyl-6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.182742
• LogD (pH = 7.4): 2.182798
• Log P: 2.1827986
• 摩尔折射率: 79.003 cm^3
• 极化性: 29.331827 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.44
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2