2-[3-(3-fluorophenoxymethyl)-5-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 426642
• 分子式: C15H18FN7O2
• 平均质量: 347.3475232
• 单一同位素质量: 347.15060107
• SMILES: n1c(n(nc1COc1cc(F)ccc1)CCO)CCn1nnnc1C
• Canonical SMILES: OCCn1nc(nc1CCn1nnnc1C)COc1cccc(c1)F
• InChI: InChI=1S/C15H18FN7O2/c1-11-18-20-21-22(11)6-5-15-17-14(19-23(15)7-8-24)10-25-13-4-2-3-12(16)9-13/h2-4,9,24H,5-8,10H2,1H3
• InChIKey: IAFGEQLPJGYOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.762828
• LogD (pH = 7.4): 0.7628853
• Log P: 0.762886
• 摩尔折射率: 111.787 cm^3
• 极化性: 32.373726 Å^3
• 极化表面积: 103.77 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: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.01
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 8