2-(4-fluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 652879
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1(nccc1)CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O/c20-17-9-7-15(8-10-17)13-19(24)22-18(14-23-12-4-11-21-23)16-5-2-1-3-6-16/h1-12,18H,13-14H2,(H,22,24)
• InChIKey: YLZPUCUEXYNDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.819413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1841197
• LogD (pH = 7.4): 3.1842475
• Log P: 3.1842506
• 摩尔折射率: 101.5761 cm^3
• 极化性: 34.544407 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6