3-[3-(oxolan-3-yl)-5-[(2,3,6-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 348891
• 分子式: C20H16F3N3O3
• 平均质量: 403.3545496
• 单一同位素质量: 403.11437605
• SMILES: c1(n(nc(n1)C1COCC1)c1cc(C(=O)O)ccc1)Cc1c(c(ccc1F)F)F
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(nc1Cc1c(F)ccc(c1F)F)C1CCOC1
• InChI: InChI=1S/C20H16F3N3O3/c21-15-4-5-16(22)18(23)14(15)9-17-24-19(12-6-7-29-10-12)25-26(17)13-3-1-2-11(8-13)20(27)28/h1-5,8,12H,6-7,9-10H2,(H,27,28)
• InChIKey: SBVKQENIIKVZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxolan-3-yl)-5-[(2,3,6-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 3-[3-(oxolan-3-yl)-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 3-[3-(tetrahydrofuran-3-yl)-5-(2,3,6-trifluorobenzyl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9341168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3180008
• LogD (pH = 7.4): 0.6694012
• Log P: 3.89382
• 摩尔折射率: 99.2819 cm^3
• 极化性: 36.64933 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.9
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5