[1-ethyl-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl](4-methoxyphenyl)methanol

• ChemBase编号: 412688
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(nc(nn1CC)COc1cc(F)ccc1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(c1nc(nn1CC)COc1cccc(c1)F)O
• InChI: InChI=1S/C19H20FN3O3/c1-3-23-19(18(24)13-7-9-15(25-2)10-8-13)21-17(22-23)12-26-16-6-4-5-14(20)11-16/h4-11,18,24H,3,12H2,1-2H3
• InChIKey: IZQAGCLUXXYKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.696576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2800715
• LogD (pH = 7.4): 3.280071
• Log P: 3.2800732
• 摩尔折射率: 106.651 cm^3
• 极化性: 36.223507 Å^3
• 极化表面积: 69.4 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: 2.97
• LOG S: -4.34
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 7