N-[(3S)-2-oxoazepan-3-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 367088
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)12-5-3-4-11(8-12)9-25-10-14(23-24-25)16(27)22-13-6-1-2-7-21-15(13)26/h3-5,8,10,13H,1-2,6-7,9H2,(H,21,26)(H,22,27)/t13-/m0/s1
• InChIKey: DVOMZPBWAAFBBN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0397573
• LogD (pH = 7.4): 2.0397413
• Log P: 2.0397575
• Molar Refractivity: 102.1986 cm^3
• Polarizability: 33.262146 Å^3
• Polar Surface Area: 88.91 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: 1.59
• LOG S: -3.98
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4