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

• ChemBase编号: 780290
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21FN4O/c1-10-13(11(2)20-19-10)9-18-16(22)15(21(3)4)12-7-5-6-8-14(12)17/h5-8,15H,9H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: AEVVFWBLXCKVEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.711378
• LogD (pH = 7.4): 1.4947131
• Log P: 1.5236062
• 摩尔折射率: 85.4071 cm^3
• 极化性: 31.857136 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.09
• LOG S: -3.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5