5-methyl-4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 283624
• 分子式: C8H7N5O5
• 平均质量: 253.17168
• 单一同位素质量: 253.04471835
• SMILES: c1(ncn(n1)Cc1c(noc1C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: Cc1onc(c1Cn1cnc(n1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7N5O5/c1-4-5(6(7(14)15)11-18-4)2-12-3-9-8(10-12)13(16)17/h3H,2H2,1H3,(H,14,15)
• InChIKey: HKSLPCPZCRYHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• 别名: 5-methyl-4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805611
• PubChem SID: 180669155
• PubChem CID: 19623196

理论计算性质

• Acid pKa: 3.6765802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1560622
• LogD (pH = 7.4): -2.6493883
• Log P: 0.6653695
• 摩尔折射率: 69.4947 cm^3
• 极化性: 20.071314 Å^3
• 极化表面积: 139.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.817

产品相关信息

• 纯度: 95%