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

• ChemBase编号: 707392
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n12c(nc(cc1NCc1noc(c1)C1CC1)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2noc(c2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H16FN5O/c20-14-5-3-12(4-6-14)16-10-19(25-18(23-16)7-8-22-25)21-11-15-9-17(26-24-15)13-1-2-13/h3-10,13,21H,1-2,11H2
• InChIKey: XFKXJQXYRUHDBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1846006
• LogD (pH = 7.4): 3.18464
• Log P: 3.1846404
• 摩尔折射率: 106.0768 cm^3
• 极化性: 36.262486 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.2
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5