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

• ChemBase编号: 614569
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(C(=O)N(CCc1c[nH]nc1)C)c1cccc(c1)C)C
• InChI: InChI=1S/C17H24N4O/c1-13-6-5-7-15(10-13)16(20(2)3)17(22)21(4)9-8-14-11-18-19-12-14/h5-7,10-12,16H,8-9H2,1-4H3,(H,18,19)
• InChIKey: FRYXHJKTJGMRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18273099
• LogD (pH = 7.4): 1.7757868
• Log P: 2.0757315
• 摩尔折射率: 90.1424 cm^3
• 极化性: 34.116474 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: 2.04
• LOG S: -3.13
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6