N-(4-fluoro-3-methylphenyl)-3-[2-(4-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 519734
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: c1(c2n(ccn2)CCC(=O)Nc2cc(c(cc2)F)C)nc(c[nH]1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)CCn1ccnc1c1[nH]cc(n1)C
• InChI: InChI=1S/C17H18FN5O/c1-11-9-13(3-4-14(11)18)22-15(24)5-7-23-8-6-19-17(23)16-20-10-12(2)21-16/h3-4,6,8-10H,5,7H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: BYJVIJNFAATDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-methylphenyl)-3-[2-(4-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-3-methylphenyl)-3-[2-(4-methyl-1H-imidazol-2-yl)imidazol-1-yl]propanamide
• Synonyms: N-(4-fluoro-3-methylphenyl)-3-(4'-methyl-1H,1'H-2,2'-biimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1663735
• LogD (pH = 7.4): 2.2971056
• Log P: 2.2990885
• Molar Refractivity: 110.8417 cm^3
• Polarizability: 33.08969 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.19
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5