2-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 658148
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)c1noc(c1)C(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1noc(c1)C(C)C)Cc1cccs1
• InChI: InChI=1S/C15H16N4O3S/c1-9(2)12-7-11(18-22-12)15-16-13(6-10-4-3-5-23-10)17-19(15)8-14(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,20,21)
• InChIKey: AMORYBNNJKWDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: [5-(5-isopropyl-1,2-oxazol-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(5-isopropylisoxazol-3-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0181475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8687025
• LogD (pH = 7.4): 0.18822148
• Log P: 3.3613656
• 摩尔折射率: 106.7732 cm^3
• 极化性: 32.267067 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: 2.13
• LOG S: -3.05
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6