1-methyl-5-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 278243
• 分子式: C8H9N5O2S
• 平均质量: 239.25436
• 单一同位素质量: 239.04769555
• SMILES: c1(c2cc(nn2C)C(=O)O)n(c(nn1)S)C
• Canonical SMILES: Cn1nc(cc1c1nnc(n1C)S)C(=O)O
• InChI: InChI=1S/C8H9N5O2S/c1-12-6(9-10-8(12)16)5-3-4(7(14)15)11-13(5)2/h3H,1-2H3,(H,10,16)(H,14,15)
• InChIKey: VGWSPOOSEHFIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)pyrazole-3-carboxylic acid
• 别名: 1-methyl-5-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD03421700
• PubChem SID: 164334153
• PubChem CID: 4776591

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.1581597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0135555
• LogD (pH = 7.4): -3.349939
• Log P: 0.31152204
• 摩尔折射率: 82.3755 cm^3
• 极化性: 22.381973 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2

分子性质

理化性质

• 疏水性(logP): 0.344

产品相关信息

• 纯度: 95%