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

• ChemBase编号: 408337
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(c2n(c3cc(ccc3OC)F)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1nn2c(c1)CNCC2)F
• InChI: InChI=1S/C16H16FN5O/c1-23-15-3-2-11(17)8-14(15)21-6-5-19-16(21)13-9-12-10-18-4-7-22(12)20-13/h2-3,5-6,8-9,18H,4,7,10H2,1H3
• InChIKey: RERRKEVFPJBZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methoxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(5-fluoro-2-methoxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(5-fluoro-2-methoxyphenyl)-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): -0.46356452
• LogD (pH = 7.4): 1.2998708
• Log P: 1.8667467
• 摩尔折射率: 115.4755 cm^3
• 极化性: 32.9173 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.64
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3