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

• ChemBase编号: 695301
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: C1(C(=O)NC(Cn2cncc2)c2ccccc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H20FN3O/c22-18-8-6-17(7-9-18)21(10-11-21)20(26)24-19(14-25-13-12-23-15-25)16-4-2-1-3-5-16/h1-9,12-13,15,19H,10-11,14H2,(H,24,26)
• InChIKey: BFMPLDDHVHULLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.757893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9657195
• LogD (pH = 7.4): 3.4301226
• Log P: 3.4968712
• 摩尔折射率: 97.7975 cm^3
• 极化性: 37.50336 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: 2.48
• LOG S: -3.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6