N-{4-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]-2-ethylphenyl}acetamide

• ChemBase编号: 398468
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(c(c1C)CC(=O)C)C)c1cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)n1nc(c(c1C)CC(=O)C)C
• InChI: InChI=1S/C18H23N3O2/c1-6-15-10-16(7-8-18(15)19-14(5)23)21-13(4)17(9-11(2)22)12(3)20-21/h7-8,10H,6,9H2,1-5H3,(H,19,23)
• InChIKey: UBSCLCYPMDGNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5521522
• LogD (pH = 7.4): 2.5530584
• Log P: 2.55307
• 摩尔折射率: 93.5248 cm^3
• 极化性: 35.005527 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 1.48
• LOG S: -2.75
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5