3-(2-fluorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 830876
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H18FN5O/c22-17-9-5-4-8-16(17)18-12-19(26-25-18)21(28)24-20(13-27-11-10-23-14-27)15-6-2-1-3-7-15/h1-12,14,20H,13H2,(H,24,28)(H,25,26)
• InChIKey: WZNCPAQFVKKWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[2-(imidazol-1-yl)-1-phenylethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.069333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6074185
• LogD (pH = 7.4): 3.0629263
• Log P: 3.138692
• 摩尔折射率: 104.8019 cm^3
• 极化性: 40.262604 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6