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

• ChemBase编号: 745167
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCCc1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C17H23FN4O/c1-11-15(12(2)21-20-11)9-10-19-17(23)16(22(3)4)13-5-7-14(18)8-6-13/h5-8,16H,9-10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: FQWWZYNPTQIDNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2855369
• LogD (pH = 7.4): 1.6624988
• Log P: 1.8122674
• 摩尔折射率: 90.1621 cm^3
• 极化性: 33.695557 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6