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

• ChemBase编号: 330899
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: n1c(n[nH]c1C)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H18FN5O/c1-9-17-12(19-18-9)8-16-14(21)13(20(2)3)10-6-4-5-7-11(10)15/h4-7,13H,8H2,1-3H3,(H,16,21)(H,17,18,19)
• InChIKey: ROHGRBSLTPDEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.044695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45331946
• LogD (pH = 7.4): 1.22498
• Log P: 1.2633129
• 摩尔折射率: 78.7914 cm^3
• 极化性: 29.24917 Å^3
• 极化表面积: 73.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.09
• 极化表面积: 73.91 Å^2