2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 777291
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1n(cc(c1)CNC(=O)C(c1c(C)cccc1)N(C)C)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-10-22-13-15(12-20-22)11-19-18(23)17(21(3)4)16-9-7-6-8-14(16)2/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,19,23)
• InChIKey: LXSFYAJUFPSPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-propylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.315934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6674959
• LogD (pH = 7.4): 2.2633543
• Log P: 2.5664005
• 摩尔折射率: 104.9793 cm^3
• 极化性: 35.87654 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7