3-{3-[(difluoromethyl)sulfanyl]-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-4-yl}propanoic acid

• ChemBase编号: 250010
• 分子式: C14H15F2N3O3S
• 平均质量: 343.3490064
• 单一同位素质量: 343.0802188
• SMILES: n1(c(nnc1c1ccc(cc1)OCC)SC(F)F)CCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1CCC(=O)O)SC(F)F
• InChI: InChI=1S/C14H15F2N3O3S/c1-2-22-10-5-3-9(4-6-10)12-17-18-14(23-13(15)16)19(12)8-7-11(20)21/h3-6,13H,2,7-8H2,1H3,(H,20,21)
• InChIKey: NLJCAFIBAFOLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(difluoromethyl)sulfanyl]-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-4-yl}propanoic acid
• IUPAC传统名: 3-{3-[(difluoromethyl)sulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl}propanoic acid
• 别名: 3-[3-[(difluoromethyl)thio]-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-4-yl]propanoic acid

登记号

• MDL号: MFCD07339034
• PubChem SID: 164305920
• PubChem CID: 4962863

理论计算性质

• Acid pKa: 3.9904351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9091237
• LogD (pH = 7.4): 0.26374388
• Log P: 3.4289243
• 摩尔折射率: 93.6331 cm^3
• 极化性: 31.422676 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 194 - 196°C
• 疏水性(logP): 2.337

产品相关信息

• 纯度: 95%