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

• ChemBase编号: 464998
• 分子式: C15H15FN4O2S
• 平均质量: 334.3686032
• 单一同位素质量: 334.08997496
• SMILES: c1(c2nc(sc2)C)nc(nn1CCO)COc1cc(F)ccc1
• Canonical SMILES: OCCn1nc(nc1c1csc(n1)C)COc1cccc(c1)F
• InChI: InChI=1S/C15H15FN4O2S/c1-10-17-13(9-23-10)15-18-14(19-20(15)5-6-21)8-22-12-4-2-3-11(16)7-12/h2-4,7,9,21H,5-6,8H2,1H3
• InChIKey: CGKAYBJYYQEKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3588996
• LogD (pH = 7.4): 2.3589551
• Log P: 2.3589559
• 摩尔折射率: 105.6094 cm^3
• 极化性: 32.16037 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.378269

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6