2-{3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 484618
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(ccn1CCO)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H18N4O/c1-12-11-18-13(2)17(19-12)15-5-3-4-14(10-15)16-6-7-21(20-16)8-9-22/h3-7,10-11,22H,8-9H2,1-2H3
• InChIKey: KPXFGVRMAJJJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]pyrazol-1-yl}ethanol
• 别名: 2-{3-[3-(3,6-dimethyl-2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.399368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6044145
• LogD (pH = 7.4): 1.604549
• Log P: 1.6045507
• 摩尔折射率: 95.6513 cm^3
• 极化性: 35.047466 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.06
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4