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

• ChemBase编号: 606058
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: n1nc([nH]c1CCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1nnc([nH]1)C)C
• InChI: InChI=1S/C15H20FN5O/c1-10-18-13(20-19-10)8-9-17-15(22)14(21(2)3)11-4-6-12(16)7-5-11/h4-7,14H,8-9H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: OJNYNXNKIMZPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.665891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2817744
• LogD (pH = 7.4): 0.08596996
• Log P: 0.24281292
• 摩尔折射率: 83.6166 cm^3
• 极化性: 31.092474 Å^3
• 极化表面积: 73.91 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: 0.67
• LOG S: -2.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6