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

• ChemBase编号: 667310
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: Cc1cc(n(n1)CCN(C(=O)C(c1ccccc1C)N(C)C)C)C
• InChI: InChI=1S/C19H28N4O/c1-14-9-7-8-10-17(14)18(21(4)5)19(24)22(6)11-12-23-16(3)13-15(2)20-23/h7-10,13,18H,11-12H2,1-6H3
• InChIKey: PKNXKBDRNRLRPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3721344
• LogD (pH = 7.4): 1.9917428
• Log P: 2.3189256
• 摩尔折射率: 109.821 cm^3
• 极化性: 37.64405 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.93
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6