N-[1-(4-fluorophenyl)propyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 369838
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: N1(N=C(CC1)C)CC(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C15H20FN3O/c1-3-14(12-4-6-13(16)7-5-12)17-15(20)10-19-9-8-11(2)18-19/h4-7,14H,3,8-10H2,1-2H3,(H,17,20)
• InChIKey: BXJRZXKDQFAVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)propyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.45464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6246086
• LogD (pH = 7.4): 1.627529
• Log P: 1.6275668
• 摩尔折射率: 76.0609 cm^3
• 极化性: 29.19601 Å^3
• 极化表面积: 44.7 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: 0.26
• LOG S: -2.75
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5