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

• ChemBase编号: 319989
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: C1(CC1)(C(=O)NCCc1nc[nH]c1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16FN3O/c16-13-4-2-1-3-12(13)15(6-7-15)14(20)18-8-5-11-9-17-10-19-11/h1-4,9-10H,5-8H2,(H,17,19)(H,18,20)
• InChIKey: MTKWBHKUPYEYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.072993
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9410919
• LogD (pH = 7.4): 1.678165
• Log P: 1.730192
• 摩尔折射率: 73.3188 cm^3
• 极化性: 27.937836 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.94
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5