1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 860038
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(nnn(c1)CC1(c2cc(F)ccc2)CCOCC1)c1nccs1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C17H17FN4OS/c18-14-3-1-2-13(10-14)17(4-7-23-8-5-17)12-22-11-15(20-21-22)16-19-6-9-24-16/h1-3,6,9-11H,4-5,7-8,12H2
• InChIKey: COJGHRHLQRLMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• 别名: 1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.165911
• LogD (pH = 7.4): 3.1659367
• Log P: 3.165937
• 摩尔折射率: 111.2594 cm^3
• 极化性: 34.482708 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4