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

• ChemBase编号: 660085
• 分子式: C18H17F3N4
• 平均质量: 346.3495896
• 单一同位素质量: 346.14053122
• SMILES: n1c(ccn1CCCC(F)(F)F)c1cc(c2nccnc2C)ccc1
• Canonical SMILES: Cc1nccnc1c1cccc(c1)c1ccn(n1)CCCC(F)(F)F
• InChI: InChI=1S/C18H17F3N4/c1-13-17(23-9-8-22-13)15-5-2-4-14(12-15)16-6-11-25(24-16)10-3-7-18(19,20)21/h2,4-6,8-9,11-12H,3,7,10H2,1H3
• InChIKey: DBYOSAOUBHAYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC传统名: 2-methyl-3-{3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl}pyrazine
• 别名: 2-methyl-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): 3.6772056
• LogD (pH = 7.4): 3.6773415
• Log P: 3.6773431
• 摩尔折射率: 99.4244 cm^3
• 极化性: 35.368134 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: 3.19
• LOG S: -4.45
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5