5-[1-(2-fluorophenyl)cyclopropyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 817004
• 分子式: C16H11FN4O
• 平均质量: 294.2831432
• 单一同位素质量: 294.09168921
• SMILES: n12c([nH]c(C3(CC3)c3c(F)cccc3)cc1=O)c(cn2)C#N
• Canonical SMILES: N#Cc1cnn2c1[nH]c(cc2=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C16H11FN4O/c17-12-4-2-1-3-11(12)16(5-6-16)13-7-14(22)21-15(20-13)10(8-18)9-19-21/h1-4,7,9,20H,5-6H2
• InChIKey: QKSQZDZGIMHXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)cyclopropyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC传统名: 5-[1-(2-fluorophenyl)cyclopropyl]-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 5-[1-(2-fluorophenyl)cyclopropyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.951694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.24201
• LogD (pH = 7.4): 2.2418957
• Log P: 2.2420115
• 摩尔折射率: 80.2705 cm^3
• 极化性: 28.808466 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.76
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 2