3-[2-({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: 780915
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)[nH]n1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1n[nH]c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C17H17N7O/c1-11-9-16-19-13(12-5-3-2-4-6-12)10-15(24(16)23-11)18-8-7-14-20-17(25)22-21-14/h2-6,9-10,18H,7-8H2,1H3,(H2,20,21,22,25)
• InChIKey: RZTWGKUMDKFPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({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-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[(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: 8.554818
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7572918
• LogD (pH = 7.4): 1.7308577
• Log P: 1.7579709
• 摩尔折射率: 103.8823 cm^3
• 极化性: 35.941734 Å^3
• 极化表面积: 95.71 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: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5