6-[4-(1-cyano-1-methylethyl)phenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 409423
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: n1c(C(=O)O)cncc1c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1cncc(n1)C(=O)O)(C)C
• InChI: InChI=1S/C15H13N3O2/c1-15(2,9-16)11-5-3-10(4-6-11)12-7-17-8-13(18-12)14(19)20/h3-8H,1-2H3,(H,19,20)
• InChIKey: PVVOMRDKUZWFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-cyano-1-methylethyl)phenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[4-(1-cyano-1-methylethyl)phenyl]pyrazine-2-carboxylic acid
• 别名: 6-[4-(1-cyano-1-methylethyl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4211805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34066144
• LogD (pH = 7.4): -0.98866534
• Log P: 2.4091077
• 摩尔折射率: 72.755 cm^3
• 极化性: 29.02318 Å^3
• 极化表面积: 86.87 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: 0.86
• LOG S: -2.15
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 3