N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-methanesulfonylacetamide

• ChemBase编号: 319885
• 分子式: C14H16FN3O3S
• 平均质量: 325.3585432
• 单一同位素质量: 325.08964061
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C14H16FN3O3S/c1-10-7-16-18(8-11-4-3-5-12(15)6-11)14(10)17-13(19)9-22(2,20)21/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: AJTSQVULLCYUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-methanesulfonylacetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-methanesulfonylacetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.105019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9654621
• LogD (pH = 7.4): 0.9571572
• Log P: 0.9656286
• 摩尔折射率: 92.6728 cm^3
• 极化性: 30.931957 Å^3
• 极化表面积: 81.06 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.91
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5