3-[1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 591989
• 分子式: C11H13N7O
• 平均质量: 259.26722
• 单一同位素质量: 259.11815807
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: Cc1cc(NC(c2n[nH]c(=O)[nH]2)C)n2c(n1)ccn2
• InChI: InChI=1S/C11H13N7O/c1-6-5-9(18-8(13-6)3-4-12-18)14-7(2)10-15-11(19)17-16-10/h3-5,7,14H,1-2H3,(H2,15,16,17,19)
• InChIKey: FHSBCJVEWXWTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.383537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.056072902
• LogD (pH = 7.4): 0.017108958
• Log P: 0.056646775
• 摩尔折射率: 78.9126 cm^3
• 极化性: 25.078852 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.58
• LOG S: -1.91
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 3