2-methyl-3-[4-(1H-pyrazol-5-yl)phenyl]pyrazine

• ChemBase编号: 635265
• 分子式: C14H12N4
• 平均质量: 236.27188
• 单一同位素质量: 236.1061964
• SMILES: c1([nH]ncc1)c1ccc(c2nccnc2C)cc1
• Canonical SMILES: Cc1nccnc1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C14H12N4/c1-10-14(16-9-8-15-10)12-4-2-11(3-5-12)13-6-7-17-18-13/h2-9H,1H3,(H,17,18)
• InChIKey: NYBFBYIDVPESNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(1H-pyrazol-5-yl)phenyl]pyrazine
• IUPAC传统名: 2-methyl-3-[4-(2H-pyrazol-3-yl)phenyl]pyrazine
• 别名: 2-methyl-3-[4-(1H-pyrazol-5-yl)phenyl]pyrazine

理论计算性质

JChem

• Acid pKa: 11.907009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5735754
• LogD (pH = 7.4): 1.5737418
• Log P: 1.5737573
• 摩尔折射率: 69.801 cm^3
• 极化性: 29.104868 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2