2-(4-fluorophenyl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase编号: 516056
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c2n(C(c3ccc(cc3)F)CO)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: OCC(n1ccnc1c1nn2c(c1)CNCC2)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O/c18-13-3-1-12(2-4-13)16(11-24)22-7-6-20-17(22)15-9-14-10-19-5-8-23(14)21-15/h1-4,6-7,9,16,19,24H,5,8,10-11H2
• InChIKey: GYGCEBLFBAEDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-fluorophenyl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethanol
• 别名: 2-(4-fluorophenyl)-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.905848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9066844
• LogD (pH = 7.4): 0.8926263
• Log P: 1.4605976
• 摩尔折射率: 109.4905 cm^3
• 极化性: 33.94597 Å^3
• 极化表面积: 67.9 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -1.62
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 4