3-(3-fluorophenoxymethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-5-(oxan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 695047
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(nc(nn1CCc1[nH]cnc1)COc1cc(F)ccc1)C1OCCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1nn(c(n1)C1CCCCO1)CCc1cnc[nH]1
• InChI: InChI=1S/C19H22FN5O2/c20-14-4-3-5-16(10-14)27-12-18-23-19(17-6-1-2-9-26-17)25(24-18)8-7-15-11-21-13-22-15/h3-5,10-11,13,17H,1-2,6-9,12H2,(H,21,22)
• InChIKey: JMQOUKSIYGMKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-5-(oxan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-[2-(3H-imidazol-4-yl)ethyl]-5-(oxan-2-yl)-1,2,4-triazole
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-(tetrahydro-2H-pyran-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.432784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5544281
• LogD (pH = 7.4): 2.079879
• Log P: 2.2574584
• 摩尔折射率: 110.0301 cm^3
• 极化性: 37.184235 Å^3
• 极化表面积: 77.85 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: 1.42
• LOG S: -3.12
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7