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

• ChemBase编号: 421494
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1cscc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1cscc1)C
• InChI: InChI=1S/C17H16FN3OS/c1-21(16(22)8-12-6-7-23-11-12)10-14-9-19-20-17(14)13-2-4-15(18)5-3-13/h2-7,9,11H,8,10H2,1H3,(H,19,20)
• InChIKey: SLXTWZPYKBJAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7703288
• LogD (pH = 7.4): 2.7704024
• Log P: 2.770431
• 摩尔折射率: 89.6171 cm^3
• 极化性: 34.541348 Å^3
• 极化表面积: 48.99 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: 2.38
• LOG S: -3.64
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5