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

• ChemBase编号: 658159
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(N(Cc2noc(n2)C2CC2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H17FN6O/c1-25(11-16-23-19(27-24-16)13-2-3-13)18-10-15(12-4-6-14(20)7-5-12)22-17-8-9-21-26(17)18/h4-10,13H,2-3,11H2,1H3
• InChIKey: KBXJWLNHTUBOHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0529776
• LogD (pH = 7.4): 4.053015
• Log P: 4.0530157
• 摩尔折射率: 109.0154 cm^3
• 极化性: 37.244366 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.49
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5