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

• ChemBase编号: 729937
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)[nH]n1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H15N7O/c1-7-5-10(19-11(14-7)6-8(2)18-19)13-4-3-9-15-12(20)17-16-9/h5-6,13H,3-4H2,1-2H3,(H2,15,16,17,20)
• InChIKey: IDNALKRAXXUOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[(2,5-dimethylpyrazolo[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: 8.554818
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14447656
• LogD (pH = 7.4): -0.17084862
• Log P: -0.14373456
• 摩尔折射率: 83.7096 cm^3
• 极化性: 26.830292 Å^3
• 极化表面积: 95.71 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: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.36
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4