2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 403147
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCCn1nccc1)C
• Canonical SMILES: CN(C(C(=O)N(CCCn1cccn1)C)c1cccc(c1)C)C
• InChI: InChI=1S/C18H26N4O/c1-15-8-5-9-16(14-15)17(20(2)3)18(23)21(4)11-7-13-22-12-6-10-19-22/h5-6,8-10,12,14,17H,7,11,13H2,1-4H3
• InChIKey: ZLDYJIPEOCQBJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15495104
• LogD (pH = 7.4): 1.7480055
• Log P: 2.0479538
• 摩尔折射率: 104.9452 cm^3
• 极化性: 35.9614 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.23
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7