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

• ChemBase编号: 717566
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H28N4O/c1-13-9-7-8-10-16(13)18(22(4)5)19(24)23(6)12-11-17-14(2)20-21-15(17)3/h7-10,18H,11-12H2,1-6H3,(H,20,21)
• InChIKey: CQPSVCPBLSYADZ-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)-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide

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): 0.4594254
• LogD (pH = 7.4): 2.0794573
• Log P: 2.406663
• 摩尔折射率: 99.8836 cm^3
• 极化性: 37.64274 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: 2.96
• LOG S: -4.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6