N-(3-fluorophenyl)-3-{2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}propanamide

• ChemBase ID: 498267
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(c2n(ccn2)CCC(=O)Nc2cc(F)ccc2)n(ccn1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCn1ccnc1c1nccn1C(C)C
• InChI: InChI=1S/C18H20FN5O/c1-13(2)24-11-8-21-18(24)17-20-7-10-23(17)9-6-16(25)22-15-5-3-4-14(19)12-15/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,22,25)
• InChIKey: LIPJRCJOZBSJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-3-{2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}propanamide
• IUPAC Traditional name: N-(3-fluorophenyl)-3-[2-(1-isopropylimidazol-2-yl)imidazol-1-yl]propanamide
• Synonyms: N-(3-fluorophenyl)-3-(1'-isopropyl-1H,1'H-2,2'-biimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5327544
• LogD (pH = 7.4): 2.6496015
• Log P: 2.651356
• Molar Refractivity: 115.2731 cm^3
• Polarizability: 34.99242 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.49
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6