5-(3-tert-butyl-5-methylphenyl)pyrazine-2-carboxylic acid

• ChemBase编号: 682187
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(ncc(nc1)c1cc(C(C)(C)C)cc(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(cc(c1)C(C)(C)C)c1ncc(nc1)C(=O)O
• InChI: InChI=1S/C16H18N2O2/c1-10-5-11(7-12(6-10)16(2,3)4)13-8-18-14(9-17-13)15(19)20/h5-9H,1-4H3,(H,19,20)
• InChIKey: PKLLCHWOZVIODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-tert-butyl-5-methylphenyl)pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(3-tert-butyl-5-methylphenyl)pyrazine-2-carboxylic acid
• 别名: 5-(3-tert-butyl-5-methylphenyl)pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5166867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6962211
• LogD (pH = 7.4): 0.30222493
• Log P: 3.6728876
• 摩尔折射率: 77.0997 cm^3
• 极化性: 30.880787 Å^3
• 极化表面积: 63.08 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.73
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3