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

• ChemBase编号: 823772
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O2/c1-13-11-22-25(12-15-5-3-7-17(21)9-15)19(13)24-20(27)16-6-4-8-18(10-16)23-14(2)26/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: GWAGPXGNCZLRRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.628661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2005312
• LogD (pH = 7.4): 3.2005875
• Log P: 3.2005885
• 摩尔折射率: 114.4814 cm^3
• 极化性: 37.42387 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5