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

• ChemBase编号: 478026
• 分子式: C19H19F3N4
• 平均质量: 360.3761696
• 单一同位素质量: 360.15618129
• SMILES: n1c(ccn1CCCC(F)(F)F)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)CCCC(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4/c1-13-12-23-14(2)18(24-13)16-6-3-5-15(11-16)17-7-10-26(25-17)9-4-8-19(20,21)22/h3,5-7,10-12H,4,8-9H2,1-2H3
• InChIKey: VPZQMRYXEKOZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8085716
• LogD (pH = 7.4): 3.8087115
• Log P: 3.8087132
• 摩尔折射率: 104.0159 cm^3
• 极化性: 37.129234 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.98
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5