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

• ChemBase编号: 663937
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-7-23-15(4)17(14(3)21-23)12-20-19(24)18(22(5)6)16-10-8-9-13(2)11-16/h8-11,18H,7,12H2,1-6H3,(H,20,24)
• InChIKey: UIIRREIUPKMMJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.593153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51669747
• LogD (pH = 7.4): 2.0934095
• Log P: 2.3748097
• 摩尔折射率: 110.1965 cm^3
• 极化性: 37.55888 Å^3
• 极化表面积: 50.16 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: 2.88
• LOG S: -4.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6