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

• ChemBase编号: 317345
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCc1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-11-6-8-14(9-7-11)16(21(4)5)17(22)18-10-15-12(2)19-20-13(15)3/h6-9,16H,10H2,1-5H3,(H,18,22)(H,19,20)
• InChIKey: QRDDKDDCBWLADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.016189305
• LogD (pH = 7.4): 1.6033337
• Log P: 1.8943256
• 摩尔折射率: 90.2319 cm^3
• 极化性: 33.954098 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5