3-(2-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 390441
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(nccc1CCNC(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCc1ccnn1C
• InChI: InChI=1S/C21H22FN3O/c1-25-17(12-14-24-25)11-13-23-21(26)15-19(16-7-3-2-4-8-16)18-9-5-6-10-20(18)22/h2-10,12,14,19H,11,13,15H2,1H3,(H,23,26)
• InChIKey: ZWYXMPWUPNTNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.031106
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1679966
• LogD (pH = 7.4): 3.1681137
• Log P: 3.1681154
• 摩尔折射率: 111.8044 cm^3
• 极化性: 38.1457 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7