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

• ChemBase编号: 494580
• 分子式: C16H13F2N3O2
• 平均质量: 317.2901264
• 单一同位素质量: 317.09758311
• SMILES: n1(c(nc(n1)C1CC1)c1oc(cc1)CO)c1c(cc(cc1)F)F
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1c1ccc(cc1F)F)C1CC1
• InChI: InChI=1S/C16H13F2N3O2/c17-10-3-5-13(12(18)7-10)21-16(14-6-4-11(8-22)23-14)19-15(20-21)9-1-2-9/h3-7,9,22H,1-2,8H2
• InChIKey: WFIDABMPIQLRJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6817255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0676038
• LogD (pH = 7.4): 3.067605
• Log P: 3.0676053
• 摩尔折射率: 90.2361 cm^3
• 极化性: 30.250422 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.21
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4