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

• ChemBase编号: 475261
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: C1(CC1)(C(=O)NCCc1cn(nc1)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O/c22-18-8-6-17(7-9-18)21(11-12-21)20(26)23-13-10-16-14-24-25(15-16)19-4-2-1-3-5-19/h1-9,14-15H,10-13H2,(H,23,26)
• InChIKey: ZJJUFJBPQWXONF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.839432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9046173
• LogD (pH = 7.4): 3.9046564
• Log P: 3.904657
• 摩尔折射率: 99.3035 cm^3
• 极化性: 38.171417 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6