5-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 606289
• 分子式: C15H12N4O2
• 平均质量: 280.28138
• 单一同位素质量: 280.09602564
• SMILES: c1(n(ncc1)C)c1cc(c2ncc(nc2)C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cnc(cn1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C15H12N4O2/c1-19-14(5-6-18-19)11-4-2-3-10(7-11)12-8-17-13(9-16-12)15(20)21/h2-9H,1H3,(H,20,21)
• InChIKey: CBOWDZLLQOAFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[3-(2-methylpyrazol-3-yl)phenyl]pyrazine-2-carboxylic acid
• 别名: 5-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.527407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36789787
• LogD (pH = 7.4): -1.7613612
• Log P: 1.4567034
• 摩尔折射率: 87.3097 cm^3
• 极化性: 31.33941 Å^3
• 极化表面积: 80.9 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: 0.99
• LOG S: -2.09
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3