2-(3-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 705009
• 分子式: C13H15FN4O
• 平均质量: 262.2828032
• 单一同位素质量: 262.12298934
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Cc1cc(F)ccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C13H15FN4O/c1-8(13-16-9(2)17-18-13)15-12(19)7-10-4-3-5-11(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: FASYJXBTAKJDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(3-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.026544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8025951
• LogD (pH = 7.4): 1.7931525
• Log P: 1.8030099
• 摩尔折射率: 70.2203 cm^3
• 极化性: 25.892143 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.48
• LOG S: -1.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4