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

• ChemBase编号: 425953
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cc1sccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)Cc1cccs1
• InChI: InChI=1S/C17H16FN3OS/c1-12-10-19-21(11-13-4-2-5-14(18)8-13)17(12)20-16(22)9-15-6-3-7-23-15/h2-8,10H,9,11H2,1H3,(H,20,22)
• InChIKey: LRDVQMYIRQBCHD-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-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(thiophen-2-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.959852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8558645
• LogD (pH = 7.4): 3.8559241
• Log P: 3.8559248
• 摩尔折射率: 100.5597 cm^3
• 极化性: 33.071564 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.85
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5