2-methyl-5-phenyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 399101
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: n12c(nc(cc1NCCSc1ncn[nH]1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCSc1ncn[nH]1)c1ccccc1
• InChI: InChI=1S/C17H17N7S/c1-12-9-16-21-14(13-5-3-2-4-6-13)10-15(24(16)23-12)18-7-8-25-17-19-11-20-22-17/h2-6,9-11,18H,7-8H2,1H3,(H,19,20,22)
• InChIKey: HHXGORNTVULIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-phenyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-5-phenyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-5-phenyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 7.4075217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.846107
• LogD (pH = 7.4): 2.564675
• Log P: 2.8516545
• 摩尔折射率: 111.9623 cm^3
• 极化性: 38.505817 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 6