3-(4-fluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 571276
• 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)c1ccc(cc1)F)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H18FN5O/c22-17-9-7-16(8-10-17)18-13-19(26-25-18)21(28)24-20(14-27-12-4-11-23-27)15-5-2-1-3-6-15/h1-13,20H,14H2,(H,24,28)(H,25,26)
• InChIKey: OIJZYWJOKFKHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.461144
• LogD (pH = 7.4): 3.4573479
• Log P: 3.4613461
• 摩尔折射率: 115.8538 cm^3
• 极化性: 40.24764 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: 2.7
• LOG S: -4.24
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6