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

• ChemBase编号: 728632
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(N(C(=O)COc2ccc(C(=O)CC)cc2)C)C)c([nH]nc1C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-6-17(23)15-7-9-16(10-8-15)25-11-18(24)22(5)14(4)19-12(2)20-21-13(19)3/h7-10,14H,6,11H2,1-5H3,(H,20,21)
• InChIKey: FPCACHNAYUQNEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9656044
• LogD (pH = 7.4): 1.9682801
• Log P: 1.9683144
• 摩尔折射率: 97.7111 cm^3
• 极化性: 36.925312 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7