2-(3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase编号: 586313
• 分子式: C10H9N3O3
• 平均质量: 219.19676
• 单一同位素质量: 219.06439116
• SMILES: n1(c2c(C(=O)O)cccc2)c(=O)[nH]nc1C
• Canonical SMILES: OC(=O)c1ccccc1n1c(C)n[nH]c1=O
• InChI: InChI=1S/C10H9N3O3/c1-6-11-12-10(16)13(6)8-5-3-2-4-7(8)9(14)15/h2-5H,1H3,(H,12,16)(H,14,15)
• InChIKey: YQLHCCMTXJAQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC传统名: 2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
• 别名: 2-(3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3685608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1382755
• LogD (pH = 7.4): -2.4335473
• Log P: 0.97935903
• 摩尔折射率: 55.0961 cm^3
• 极化性: 20.600183 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.11
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2