3-[1-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 429725
• 分子式: C13H18N8O
• 平均质量: 302.33502
• 单一同位素质量: 302.16035724
• SMILES: c12c(c(nc(n1)CCC)NC(c1[nH]c(=O)[nH]n1)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2n[nH]c(=O)[nH]2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H18N8O/c1-4-5-9-16-11(8-6-14-21(3)12(8)17-9)15-7(2)10-18-13(22)20-19-10/h6-7H,4-5H2,1-3H3,(H,15,16,17)(H2,18,19,20,22)
• InChIKey: KNLIXRGYOXGGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.383446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9464837
• LogD (pH = 7.4): 1.9297174
• Log P: 1.9712726
• 摩尔折射率: 93.366 cm^3
• 极化性: 30.30439 Å^3
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.42
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 5