3-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 499662
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCCOc1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H19N3O3/c1-10-4-5-13(8-11(10)2)22-7-6-17-16(21)15-9-14(12(3)20)18-19-15/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: NPCYSYZMFYWHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.86528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8843142
• LogD (pH = 7.4): 1.76183
• Log P: 1.8861375
• 摩尔折射率: 84.2634 cm^3
• 极化性: 31.230236 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.07
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6