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

• ChemBase编号: 787807
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N(CCc1c(C)n[nH]c1C)C)N(C)C
• InChI: InChI=1S/C18H25FN4O/c1-12-16(13(2)21-20-12)9-10-23(5)18(24)17(22(3)4)14-7-6-8-15(19)11-14/h6-8,11,17H,9-10H2,1-5H3,(H,20,21)
• InChIKey: MXYPASGEYANHDK-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-(3-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5673228
• LogD (pH = 7.4): 1.9029918
• Log P: 2.0359435
• 摩尔折射率: 95.0588 cm^3
• 极化性: 35.533062 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.56
• LOG S: -3.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6