2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide

• ChemBase编号: 651482
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N4O/c1-5-22(16-8-6-7-13(2)11-16)10-9-19-18(23)12-17-14(3)20-21-15(17)4/h6-8,11H,5,9-10,12H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: VIPVQYXYDRWQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0386305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2957487
• LogD (pH = 7.4): 2.440653
• Log P: 2.442837
• 摩尔折射率: 95.8205 cm^3
• 极化性: 35.4138 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7