2-{[5-(dimethyl-1,3-oxazol-5-yl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 378552
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(n(c(nn1)SCC(=O)O)C(c1ccccc1)C)c1c(nc(o1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1oc(nc1C)C
• InChI: InChI=1S/C17H18N4O3S/c1-10-15(24-12(3)18-10)16-19-20-17(25-9-14(22)23)21(16)11(2)13-7-5-4-6-8-13/h4-8,11H,9H2,1-3H3,(H,22,23)
• InChIKey: VKTKGCGXISJWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(dimethyl-1,3-oxazol-5-yl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(dimethyl-1,3-oxazol-5-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(2,4-dimethyl-1,3-oxazol-5-yl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2245374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5835912
• LogD (pH = 7.4): -1.1374745
• Log P: 1.8792626
• 摩尔折射率: 106.3422 cm^3
• 极化性: 36.55412 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: 2.67
• LOG S: -3.7
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6