N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase ID: 478044
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S1(=O)(=O)CC(NC(=O)C23CC4(n5ncnc5)CC(C3)CC(C4)C2)C=C1
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N4O3S/c22-15(20-14-1-2-25(23,24)8-14)16-4-12-3-13(5-16)7-17(6-12,9-16)21-11-18-10-19-21/h1-2,10-14H,3-9H2,(H,20,22)
• InChIKey: ONDKWTMMIVWEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.23254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18950634
• LogD (pH = 7.4): -0.18928915
• Log P: -0.1892858
• Molar Refractivity: 103.1246 cm^3
• Polarizability: 36.18198 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.38
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3