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

• ChemBase编号: 732475
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(Cc1nc(no1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(N(Cc2onc(n2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H15FN6O/c1-11-20-16(25-22-11)10-23(2)17-9-14(12-3-5-13(18)6-4-12)21-15-7-8-19-24(15)17/h3-9H,10H2,1-2H3
• InChIKey: IBVPUCKFBNMCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[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): 3.3377802
• LogD (pH = 7.4): 3.3378181
• Log P: 3.3378186
• 摩尔折射率: 101.6162 cm^3
• 极化性: 34.293713 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.31
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4