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

• ChemBase编号: 466645
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1nc(no1)C1CC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(NC(c2onc(n2)C2CC2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H17FN6O/c1-11(19-24-18(25-27-19)13-2-3-13)22-17-10-15(12-4-6-14(20)7-5-12)23-16-8-9-21-26(16)17/h4-11,13,22H,2-3H2,1H3
• InChIKey: CVRQQEKJMQPZMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.88064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9316814
• LogD (pH = 7.4): 3.9317195
• Log P: 3.93172
• 摩尔折射率: 109.2745 cm^3
• 极化性: 37.24413 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 2.0
• LOG S: -3.56
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5