5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 115616
• 分子式: C11H17N5OS
• 平均质量: 267.35058
• 单一同位素质量: 267.11538119
• SMILES: c1(c2c(nn(c2)CC)OCC)n(c(nn1)S)CC
• Canonical SMILES: CCOc1nn(cc1c1nnc(n1CC)S)CC
• InChI: InChI=1S/C11H17N5OS/c1-4-15-7-8(10(14-15)17-6-3)9-12-13-11(18)16(9)5-2/h7H,4-6H2,1-3H3,(H,13,18)
• InChIKey: RWTQTHFIHYWCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole-3-thiol
• 别名: 5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD11986704
• PubChem SID: 162100729
• PubChem CID: 33678012

理论计算性质

• Acid pKa: 7.843999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8533914
• LogD (pH = 7.4): 1.7276547
• Log P: 1.8552978
• 摩尔折射率: 96.6363 cm^3
• 极化性: 28.00273 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.175

产品相关信息

• 纯度: 95+%