2-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine

• ChemBase编号: 705210
• 分子式: C15H13ClN4
• 平均质量: 284.74352
• 单一同位素质量: 284.08287412
• SMILES: n1(c2c(ccc(c2)Cl)c2nccnc2)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)c1cnccn1
• InChI: InChI=1S/C15H13ClN4/c1-10-7-11(2)20(19-10)15-8-12(16)3-4-13(15)14-9-17-5-6-18-14/h3-9H,1-2H3
• InChIKey: JLVAZSWTZVRDGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5904737
• LogD (pH = 7.4): 2.591755
• Log P: 2.5917714
• 摩尔折射率: 79.4161 cm^3
• 极化性: 31.971615 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 3.36
• LOG S: -4.14
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2