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

• ChemBase编号: 559474
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nnn(c1)Cc1cc(no1)CC(C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CC(Cc1noc(c1)Cn1nnc(c1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H18N4O3/c1-11(2)7-12-8-13(24-19-12)9-21-10-16(18-20-21)14-5-3-4-6-15(14)17(22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,23)
• InChIKey: QDNDWBFBANPYPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2993324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0969803
• LogD (pH = 7.4): -0.14348812
• Log P: 3.283402
• 摩尔折射率: 99.6389 cm^3
• 极化性: 34.176373 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6