2-{[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 233319
• 分子式: C15H16FN3O3S
• 平均质量: 337.3692432
• 单一同位素质量: 337.08964061
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)F)CC1OCCC1
• Canonical SMILES: OC(=O)CSc1nnc(n1CC1CCCO1)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h3-6,12H,1-2,7-9H2,(H,20,21)
• InChIKey: ORDUAXVHGGNNRB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04639764
• PubChem SID: 164289229
• PubChem CID: 3803253

理论计算性质

• Acid pKa: 3.7363567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41590467
• LogD (pH = 7.4): -1.1088238
• Log P: 2.183178
• 摩尔折射率: 96.1628 cm^3
• 极化性: 32.635967 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 131 - 133°C
• 疏水性(logP): 1.274

产品相关信息

• 纯度: 95%