3-(4-fluorophenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 436964
• 分子式: C18H16FN7O
• 平均质量: 365.3643432
• 单一同位素质量: 365.14003639
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(no2)c2ccc(cc2)F)ccn1
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H16FN7O/c19-13-3-1-12(2-4-13)17-22-16(27-24-17)11-25-7-6-21-18(25)15-9-14-10-20-5-8-26(14)23-15/h1-4,6-7,9,20H,5,8,10-11H2
• InChIKey: YCJJNJGEUHZHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-fluorophenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-(1-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10923351
• LogD (pH = 7.4): 1.7069044
• Log P: 2.2751436
• 摩尔折射率: 128.8822 cm^3
• 极化性: 36.89103 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.56
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4