4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-oxazepane

• ChemBase编号: 468717
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCCOCC1
• Canonical SMILES: Fc1ccccc1c1nc2ccnn2c(c1)N1CCOCCC1
• InChI: InChI=1S/C17H17FN4O/c18-14-5-2-1-4-13(14)15-12-17(21-8-3-10-23-11-9-21)22-16(20-15)6-7-19-22/h1-2,4-7,12H,3,8-11H2
• InChIKey: LMHRVCBGBZVGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-oxazepane
• IUPAC传统名: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-oxazepane
• 别名: 5-(2-fluorophenyl)-7-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.867509
• LogD (pH = 7.4): 2.867544
• Log P: 2.8675444
• 摩尔折射率: 96.376 cm^3
• 极化性: 33.29909 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.7
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2