2-[3-(3,4-difluorophenyl)-5-[1-hydroxy-3-(methylsulfanyl)propyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 700197
• 分子式: C14H15F2N3O3S
• 平均质量: 343.3490064
• 单一同位素质量: 343.0802188
• SMILES: n1c(n(nc1c1cc(c(cc1)F)F)CC(=O)O)C(CCSC)O
• Canonical SMILES: CSCCC(c1nc(nn1CC(=O)O)c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C14H15F2N3O3S/c1-23-5-4-11(20)14-17-13(18-19(14)7-12(21)22)8-2-3-9(15)10(16)6-8/h2-3,6,11,20H,4-5,7H2,1H3,(H,21,22)
• InChIKey: GDQPWZKHXZUNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-5-[1-hydroxy-3-(methylsulfanyl)propyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(3,4-difluorophenyl)-5-[1-hydroxy-3-(methylsulfanyl)propyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(3,4-difluorophenyl)-5-[1-hydroxy-3-(methylthio)propyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7001212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59422135
• LogD (pH = 7.4): -0.94700706
• Log P: 2.394143
• 摩尔折射率: 103.7895 cm^3
• 极化性: 31.281311 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.56
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7