4-{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}morpholine

• ChemBase编号: 324098
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CC(C1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CC(C2)N2CCOCC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H20FN5O/c20-15-3-1-14(2-4-15)17-11-19(25-18(22-17)5-6-21-25)24-12-16(13-24)23-7-9-26-10-8-23/h1-6,11,16H,7-10,12-13H2
• InChIKey: YXILWYROEAQDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}morpholine
• 别名: 5-(4-fluorophenyl)-7-[3-(4-morpholinyl)-1-azetidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0843012
• LogD (pH = 7.4): 2.696948
• Log P: 2.7144713
• 摩尔折射率: 107.2309 cm^3
• 极化性: 37.773 Å^3
• 极化表面积: 45.9 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: 0
• Log P: 1.43
• LOG S: -1.99
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3