1-(4-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 527888
• 分子式: C16H14FN3OS
• 平均质量: 315.3652632
• 单一同位素质量: 315.0841613
• SMILES: c1(n(nc(n1)C)Cc1ccc(F)cc1)c1cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H14FN3OS/c1-10(21)15-7-13(9-22-15)16-18-11(2)19-20(16)8-12-3-5-14(17)6-4-12/h3-7,9H,8H2,1-2H3
• InChIKey: LUEKXIMIYCBMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}thiophen-2-yl)ethanone
• 别名: 1-{4-[1-(4-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.805843
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4917736
• LogD (pH = 7.4): 3.4918191
• Log P: 3.4918199
• 摩尔折射率: 105.9832 cm^3
• 极化性: 31.734882 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4