5-ethyl-2,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 642956
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSc1ncn[nH]1)CC
• Canonical SMILES: CCc1cc(NCCSc2[nH]ncn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19N7S/c1-4-11-7-12(15-5-6-22-14-16-8-17-19-14)21-13(18-11)9(2)10(3)20-21/h7-8,15H,4-6H2,1-3H3,(H,16,17,19)
• InChIKey: PVQSSFOXPIMHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-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): 2.1583617
• LogD (pH = 7.4): 1.8769269
• Log P: 2.1639063
• 摩尔折射率: 101.4577 cm^3
• 极化性: 32.943592 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: 2.67
• LOG S: -3.79
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 6