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

• ChemBase编号: 562036
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(OC(F)(F)F)cccc2)ccn1
• Canonical SMILES: FC(Oc1ccccc1Cn1ccnc1c1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C17H16F3N5O/c18-17(19,20)26-15-4-2-1-3-12(15)11-24-7-6-22-16(24)14-9-13-10-21-5-8-25(13)23-14/h1-4,6-7,9,21H,5,8,10-11H2
• InChIKey: ZECKMYZOWPWYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethoxy)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethoxy)phenyl]methyl}imidazole
• 别名: 2-{1-[2-(trifluoromethoxy)benzyl]-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): 1.0043951
• LogD (pH = 7.4): 2.8111992
• Log P: 3.3793423
• 摩尔折射率: 106.3819 cm^3
• 极化性: 33.589733 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: 1.12
• LOG S: -1.8
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5