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

• ChemBase编号: 444412
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: n1c(n(nc1CC(=O)N)Cc1ccc(F)cc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1ccc(cc1)F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H17FN4O2S/c1-11(24)15-6-13(10-26-15)7-18-21-17(8-16(20)25)22-23(18)9-12-2-4-14(19)5-3-12/h2-6,10H,7-9H2,1H3,(H2,20,25)
• InChIKey: DHLPSLKPRKZVHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6340475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4950457
• LogD (pH = 7.4): 2.495142
• Log P: 2.4951432
• 摩尔折射率: 108.2105 cm^3
• 极化性: 36.009914 Å^3
• 极化表面积: 90.87 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: 1.33
• LOG S: -3.05
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 7