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

• ChemBase编号: 857039
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12c(nc(cc1NC(c1[nH]c(=O)[nH]n1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C17H17N7O/c1-10-8-14-19-13(12-6-4-3-5-7-12)9-15(24(14)23-10)18-11(2)16-20-17(25)22-21-16/h3-9,11,18H,1-2H3,(H2,20,21,22,25)
• InChIKey: XAHNRNPNKVLKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({2-methyl-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-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-methyl-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): 2.088876
• LogD (pH = 7.4): 2.0501812
• Log P: 2.0897224
• 摩尔折射率: 103.6768 cm^3
• 极化性: 35.941544 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: 1.23
• LOG S: -2.7
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4