2-[3-(pyridin-4-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 585703
• 分子式: C13H12F4N4O3
• 平均质量: 348.2529928
• 单一同位素质量: 348.08455314
• SMILES: n1c(nn(c1COCC(C(F)F)(F)F)CC(=O)O)c1ccncc1
• Canonical SMILES: FC(C(COCc1nc(nn1CC(=O)O)c1ccncc1)(F)F)F
• InChI: InChI=1S/C13H12F4N4O3/c14-12(15)13(16,17)7-24-6-9-19-11(8-1-3-18-4-2-8)20-21(9)5-10(22)23/h1-4,12H,5-7H2,(H,22,23)
• InChIKey: PHNSLKCIEILERW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8312016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36523175
• LogD (pH = 7.4): -1.9421577
• Log P: 1.0576609
• 摩尔折射率: 93.5968 cm^3
• 极化性: 27.314743 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.79
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 8