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

• ChemBase编号: 648997
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n12c(nc(cc1NC(c1[nH]c(=O)[nH]n1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1n[nH]c(=O)[nH]1)C)C(C)C
• InChI: InChI=1S/C14H19N7O/c1-7(2)10-6-12(21-11(16-10)5-8(3)20-21)15-9(4)13-17-14(22)19-18-13/h5-7,9,15H,1-4H3,(H2,17,18,19,22)
• InChIKey: PZBPQTKZDMJTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-methyl-5-(propan-2-yl)pyrazolo[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-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-isopropyl-2-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): 1.4306448
• LogD (pH = 7.4): 1.3919972
• Log P: 1.431539
• 摩尔折射率: 92.7055 cm^3
• 极化性: 30.488852 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: 0.76
• LOG S: -2.05
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4