N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 435972
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C18H17FN6O/c1-3-16-22-23-17(26-16)11-24(2)18-10-14(12-6-4-5-7-13(12)19)21-15-8-9-20-25(15)18/h4-10H,3,11H2,1-2H3
• InChIKey: JMRQKIAPQVKJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Log P: 2.6287649
• 摩尔折射率: 106.3689 cm^3
• 极化性: 36.13709 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6287296
• LogD (pH = 7.4): 2.6287646

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.36
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0