1-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 92094
• 分子式: C7H11N3O3
• 平均质量: 185.18054
• 单一同位素质量: 185.08004123
• SMILES: n1c(C(=O)O)n(c(=O)n1C)C(C)C
• Canonical SMILES: OC(=O)c1nn(c(=O)n1C(C)C)C
• InChI: InChI=1S/C7H11N3O3/c1-4(2)10-5(6(11)12)8-9(3)7(10)13/h4H,1-3H3,(H,11,12)
• InChIKey: QTKJWMSLJYJZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 4-isopropyl-1-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• 别名: 4-Isopropyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid; 4,5-Dihydro-4-isopropyl-1-methyl-5-oxo-1H-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD09787513
• PubChem SID: 162078792
• PubChem CID: 26967587

理论计算性质

• Acid pKa: 2.8532243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9738164
• LogD (pH = 7.4): -2.8691616
• Log P: 0.6204708
• 摩尔折射率: 43.9213 cm^3
• 极化性: 16.651396 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true