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

• ChemBase编号: 418695
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12c(nc(cc1NCCc1n(c(=O)[nH]n1)C)c1ccccc1)ccn2
• Canonical SMILES: Cn1c(CCNc2cc(nc3n2ncc3)c2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C17H17N7O/c1-23-15(21-22-17(23)25)7-9-18-16-11-13(12-5-3-2-4-6-12)20-14-8-10-19-24(14)16/h2-6,8,10-11,18H,7,9H2,1H3,(H,22,25)
• InChIKey: JQOOKAFXUXLREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-methyl-5-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-methyl-5-{2-[(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: 9.971891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.850224
• LogD (pH = 7.4): 1.8492016
• Log P: 1.8502768
• 摩尔折射率: 104.1875 cm^3
• 极化性: 36.02142 Å^3
• 极化表面积: 86.92 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: 2
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 5