3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide

• ChemBase ID: 408520
• Molecular Formular: C11H14F3N3O2
• Molecular Mass: 277.2429696
• Monoisotopic Mass: 277.10381136
• SMILES: C(C(C(=O)NCC1(CC1)Cn1cncc1)O)(F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C11H14F3N3O2/c12-11(13,14)8(18)9(19)16-5-10(1-2-10)6-17-4-3-15-7-17/h3-4,7-8,18H,1-2,5-6H2,(H,16,19)
• InChIKey: NGLLSKXDBWBPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxy-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• Synonyms: 3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.557372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5188002
• LogD (pH = 7.4): -0.31389675
• Log P: -0.25007635
• Molar Refractivity: 60.0232 cm^3
• Polarizability: 22.531385 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.47
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5