1-(2-fluorophenyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]cyclopropane-1-carboxamide

• ChemBase ID: 742622
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: C1(C(=O)NC(c2n(ccn2)C)CCC)(CC1)c1c(F)cccc1
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O/c1-3-6-15(16-20-11-12-22(16)2)21-17(23)18(9-10-18)13-7-4-5-8-14(13)19/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,21,23)
• InChIKey: PUQGUWVSPDPLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(2-fluorophenyl)-N-[1-(1-methylimidazol-2-yl)butyl]cyclopropane-1-carboxamide
• Synonyms: 1-(2-fluorophenyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.947915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7343917
• LogD (pH = 7.4): 3.2293112
• Log P: 3.244405
• Molar Refractivity: 86.9842 cm^3
• Polarizability: 33.365536 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.56
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6