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

• ChemBase编号: 344753
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1n[nH]c(=O)n1C)C
• InChI: InChI=1S/C15H20FN5O2/c1-20(2)13(10-4-6-11(16)7-5-10)14(22)17-9-8-12-18-19-15(23)21(12)3/h4-7,13H,8-9H2,1-3H3,(H,17,22)(H,19,23)
• InChIKey: NNBDOSGTMCUNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75715923
• LogD (pH = 7.4): 0.6153901
• Log P: 0.766177
• 摩尔折射率: 83.5685 cm^3
• 极化性: 31.7114 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.31
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6