1-(6-methoxypyridin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 366503
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: n1n(c(cc1C(=O)O)C)c1nc(OC)ccc1
• Canonical SMILES: COc1cccc(n1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-7-6-8(11(15)16)13-14(7)9-4-3-5-10(12-9)17-2/h3-6H,1-2H3,(H,15,16)
• InChIKey: SRZYJHUXBGDHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyridin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(6-methoxypyridin-2-yl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-(6-methoxypyridin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1656973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19465744
• LogD (pH = 7.4): -1.3358004
• Log P: 2.1156301
• 摩尔折射率: 61.3869 cm^3
• 极化性: 22.534796 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.49
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3