2-[3-methyl-5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 490436
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(n(nc(n1)C)c1c(C(=O)O)cccc1)c1onc(c1)C
• Canonical SMILES: Cc1nn(c(n1)c1onc(c1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12N4O3/c1-8-7-12(21-17-8)13-15-9(2)16-18(13)11-6-4-3-5-10(11)14(19)20/h3-7H,1-2H3,(H,19,20)
• InChIKey: SOWLHZSVJHMTDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3394392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14866276
• LogD (pH = 7.4): -1.4646032
• Log P: 1.9997402
• 摩尔折射率: 86.487 cm^3
• 极化性: 28.679926 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.83
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 3