2-{1-[(4-fluorophenyl)methyl]-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 590518
• 分子式: C16H16FN5OS2
• 平均质量: 377.4595432
• 单一同位素质量: 377.07803038
• SMILES: n1c(n(nc1CC(=O)N)Cc1ccc(F)cc1)CSc1nc(cs1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSc1scc(n1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5OS2/c1-10-8-24-16(19-10)25-9-15-20-14(6-13(18)23)21-22(15)7-11-2-4-12(17)5-3-11/h2-5,8H,6-7,9H2,1H3,(H2,18,23)
• InChIKey: GVHLNPAZHHSENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl}acetamide
• 别名: 2-(1-(4-fluorobenzyl)-5-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.722342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.776804
• LogD (pH = 7.4): 2.7768588
• Log P: 2.7768595
• 摩尔折射率: 107.8745 cm^3
• 极化性: 36.302666 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7