N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 767977
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1([nH]nc(c1)CNC(=O)COc1ccc(C(=O)CC)cc1)C(C)(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-16(23)13-6-8-15(9-7-13)25-12-18(24)20-11-14-10-17(22-21-14)19(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: CXPYKGLWUPHPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.872588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5435438
• LogD (pH = 7.4): 2.5436583
• Log P: 2.543661
• 摩尔折射率: 96.6756 cm^3
• 极化性: 37.00415 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8