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

• ChemBase编号: 656248
• 分子式: C17H15F4N5
• 平均质量: 365.3281128
• 单一同位素质量: 365.12635839
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(C(F)(F)F)ccc(c2)F)ccn1
• Canonical SMILES: Fc1ccc(c(c1)Cn1ccnc1c1nn2c(c1)CNCC2)C(F)(F)F
• InChI: InChI=1S/C17H15F4N5/c18-12-1-2-14(17(19,20)21)11(7-12)10-25-5-4-23-16(25)15-8-13-9-22-3-6-26(13)24-15/h1-2,4-5,7-8,22H,3,6,9-10H2
• InChIKey: ZSRCUPAUWZZEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[5-fluoro-2-(trifluoromethyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59373206
• LogD (pH = 7.4): 2.4006362
• Log P: 2.968781
• 摩尔折射率: 109.5017 cm^3
• 极化性: 32.623734 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.63
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4