5-(4-fluorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 556791
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(Cc1nocc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(N(Cc2nocc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H14FN5O/c1-22(11-14-7-9-24-21-14)17-10-15(12-2-4-13(18)5-3-12)20-16-6-8-19-23(16)17/h2-10H,11H2,1H3
• InChIKey: AOVDUMXLOVGPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-(3-isoxazolylmethyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.196537
• LogD (pH = 7.4): 3.196575
• Log P: 3.1965754
• 摩尔折射率: 97.9685 cm^3
• 极化性: 33.38681 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.63
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4