{5-[3-(3-fluorophenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol

• ChemBase编号: 844812
• 分子式: C16H13F4N3O3
• 平均质量: 371.2863328
• 单一同位素质量: 371.08930417
• SMILES: c1(n(nc(n1)COc1cc(F)ccc1)CC(F)(F)F)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1CC(F)(F)F)COc1cccc(c1)F
• InChI: InChI=1S/C16H13F4N3O3/c17-10-2-1-3-11(6-10)25-8-14-21-15(13-5-4-12(7-24)26-13)23(22-14)9-16(18,19)20/h1-6,24H,7-9H2
• InChIKey: PSWUKWOFFLGWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[3-(3-fluorophenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[5-(3-fluorophenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]furan-2-yl}methanol
• 别名: {5-[3-[(3-fluorophenoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.685464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.989211
• LogD (pH = 7.4): 2.9892113
• Log P: 2.9892116
• 摩尔折射率: 104.5744 cm^3
• 极化性: 30.792181 Å^3
• 极化表面积: 73.31 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: 2.46
• LOG S: -4.01
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7