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

• ChemBase编号: 426419
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)Cn1nc(c(c1C)C(=O)C)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O3/c1-5-22(10-11-26-17-8-6-16(20)7-9-17)18(25)12-23-14(3)19(15(4)24)13(2)21-23/h6-9H,5,10-12H2,1-4H3
• InChIKey: TZMPDOSJIPIRAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5511147
• LogD (pH = 7.4): 1.5516306
• Log P: 1.5516372
• 摩尔折射率: 108.3228 cm^3
• 极化性: 36.63956 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 3.45
• LOG S: -4.78
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8