2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 605459
• 分子式: C14H13F4N3O3
• 平均质量: 347.2649328
• 单一同位素质量: 347.08930417
• SMILES: n1(c(nc(n1)C)COCC(C(F)F)(F)F)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nn(c(n1)COCC(C(F)F)(F)F)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H13F4N3O3/c1-8-19-11(6-24-7-14(17,18)13(15)16)21(20-8)10-5-3-2-4-9(10)12(22)23/h2-5,13H,6-7H2,1H3,(H,22,23)
• InChIKey: PIZPPVNFGAEBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.352859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31714472
• LogD (pH = 7.4): -1.0076551
• Log P: 2.4534605
• 摩尔折射率: 75.5969 cm^3
• 极化性: 27.998163 Å^3
• 极化表面积: 77.24 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: 1
• Log P: 2.82
• LOG S: -4.14
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7