4-fluoro-2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenol

• ChemBase编号: 857655
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c2nn3c(c2)CN(Cc2c(ccc(c2)F)O)CC3)nc2c(n1C)cccc2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)O
• InChI: InChI=1S/C21H20FN5O/c1-25-19-5-3-2-4-17(19)23-21(25)18-11-16-13-26(8-9-27(16)24-18)12-14-10-15(22)6-7-20(14)28/h2-7,10-11,28H,8-9,12-13H2,1H3
• InChIKey: KCMOYDBZDZJPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenol
• IUPAC传统名: 4-fluoro-2-{[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenol
• 别名: 4-fluoro-2-{[2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.443611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5495975
• LogD (pH = 7.4): 3.48274
• Log P: 3.4413476
• 摩尔折射率: 126.7593 cm^3
• 极化性: 41.41663 Å^3
• 极化表面积: 59.11 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: 3.67
• LOG S: -3.5
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 3