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

• ChemBase编号: 748384
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1c(F)cccc1)N
• Canonical SMILES: Fc1ccccc1CCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C15H19FN4O/c1-9-13(10(2)20-19-9)14(17)15(21)18-8-7-11-5-3-4-6-12(11)16/h3-6,14H,7-8,17H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: YUCGWTJNBKCJTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.366867
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8642273
• LogD (pH = 7.4): 0.7036705
• Log P: 0.996639
• 摩尔折射率: 80.0928 cm^3
• 极化性: 30.024017 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.99
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5