6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 598200
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1(nc(cc1C)C)c1cc(c2nc(C(=O)O)cnc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C16H14N4O2/c1-10-6-11(2)20(19-10)13-5-3-4-12(7-13)14-8-17-9-15(18-14)16(21)22/h3-9H,1-2H3,(H,21,22)
• InChIKey: NFYWYGPCNXLSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid
• 别名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.555447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.038873382
• LogD (pH = 7.4): -1.3667046
• Log P: 1.5985961
• 摩尔折射率: 81.4955 cm^3
• 极化性: 32.424114 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: 1.75
• LOG S: -2.84
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3