5-(oxan-4-ylmethyl)-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 667694
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: n12c(c(cn1)C#N)[nH]c(cc2=O)CC1CCOCC1
• Canonical SMILES: N#Cc1cnn2c1[nH]c(CC1CCOCC1)cc2=O
• InChI: InChI=1S/C13H14N4O2/c14-7-10-8-15-17-12(18)6-11(16-13(10)17)5-9-1-3-19-4-2-9/h6,8-9,16H,1-5H2
• InChIKey: GHGMADALCOQCMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.046229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5953281
• LogD (pH = 7.4): 0.59523606
• Log P: 0.5953293
• 摩尔折射率: 71.5905 cm^3
• 极化性: 25.778072 Å^3
• 极化表面积: 79.94 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -0.88
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 2