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

• ChemBase编号: 454001
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H15N7O/c1-10(15-20-16(24)22-21-15)18-14-9-12(11-5-3-2-4-6-11)19-13-7-8-17-23(13)14/h2-10,18H,1H3,(H2,20,21,22,24)
• InChIKey: KNQVIESTFJMZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-phenylpyrazolo[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-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-phenylpyrazolo[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): 1.957789
• LogD (pH = 7.4): 1.9188147
• Log P: 1.9583523
• 摩尔折射率: 99.0853 cm^3
• 极化性: 34.180805 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: 0.77
• LOG S: -2.2
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4