N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase ID: 791412
• Molecular Formular: C18H24FN7O2
• Molecular Mass: 389.4272632
• Monoisotopic Mass: 389.19755126
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)Nc1cc(ccc1F)n1cnnc1)C
• InChI: InChI=1S/C18H24FN7O2/c1-13(2)22-17(27)10-24-5-7-25(8-6-24)18(28)23-16-9-14(3-4-15(16)19)26-11-20-21-12-26/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: VICZEUUZNUTANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC Traditional name: N-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-4-[(isopropylcarbamoyl)methyl]piperazine-1-carboxamide
• Synonyms: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-[2-(isopropylamino)-2-oxoethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3245735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56524855
• LogD (pH = 7.4): -0.2213911
• Log P: -0.21460313
• Molar Refractivity: 115.7931 cm^3
• Polarizability: 39.01356 Å^3
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.44
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 5