N-(2-methanesulfonylethyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase ID: 864975
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: C12(n3ncnc3)CC3(C(=O)NCCS(=O)(=O)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)3-2-18-14(21)15-5-12-4-13(6-15)8-16(7-12,9-15)20-11-17-10-19-20/h10-13H,2-9H2,1H3,(H,18,21)
• InChIKey: KYTFAMIJMGCOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
• Synonyms: N-[2-(methylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6060566
• LogD (pH = 7.4): -0.6058444
• Log P: -0.60584164
• Molar Refractivity: 100.7309 cm^3
• Polarizability: 35.314045 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.28
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 5