5-methyl-1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 742779
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: n1n(c(cc1C(=O)O)C)c1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-3-4-10(12-6-7)14-8(2)5-9(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: QXKVJZODMWFUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-(5-methylpyridin-2-yl)pyrazole-3-carboxylic acid
• 别名: 5-methyl-1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2122753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11735786
• LogD (pH = 7.4): -1.2590125
• Log P: 1.9435008
• 摩尔折射率: 59.6514 cm^3
• 极化性: 21.736168 Å^3
• 极化表面积: 68.01 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: 1
• Log P: 2.02
• LOG S: -2.51
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2