1-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 863537
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: c1(c2n(c3cc(C(F)(F)F)c(cc3)OCC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18F3N5O/c1-2-27-16-4-3-12(9-14(16)18(19,20)21)25-7-6-23-17(25)15-10-13-11-22-5-8-26(13)24-15/h3-4,6-7,9-10,22H,2,5,8,11H2,1H3
• InChIKey: RRCGXCBDUXCAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.626257
• LogD (pH = 7.4): 2.3917787
• Log P: 2.9587011
• 摩尔折射率: 125.9814 cm^3
• 极化性: 36.103195 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.33
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5