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

• ChemBase编号: 385664
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H15FN4O/c1-24(19(25)15-4-2-3-13(9-15)10-21)12-16-11-22-23-18(16)14-5-7-17(20)8-6-14/h2-9,11H,12H2,1H3,(H,22,23)
• InChIKey: YZJXZHQKEXAVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8658178
• LogD (pH = 7.4): 2.8658912
• Log P: 2.86592
• 摩尔折射率: 94.1815 cm^3
• 极化性: 35.65808 Å^3
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 4