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

• ChemBase编号: 346705
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1[nH]c(=O)[nH]n1)C)CC
• Canonical SMILES: CCc1cc(NC(c2n[nH]c(=O)[nH]2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19N7O/c1-5-10-6-11(15-9(4)12-17-14(22)19-18-12)21-13(16-10)7(2)8(3)20-21/h6,9,15H,5H2,1-4H3,(H2,17,18,19,22)
• InChIKey: VIVWPFSYWCGFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-ethyl-2,3-dimethylpyrazolo[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-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-ethyl-2,3-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: 8.383537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4011315
• LogD (pH = 7.4): 1.362433
• Log P: 1.4019742
• 摩尔折射率: 93.1722 cm^3
• 极化性: 30.41172 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: 0.87
• LOG S: -2.14
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4