3-ethyl-5-hydroxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]adamantane-1-carboxamide

• ChemBase ID: 689862
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: C12(C(=O)NCCSc3ncn[nH]3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCSc1[nH]ncn1
• InChI: InChI=1S/C17H26N4O2S/c1-2-15-5-12-6-16(8-15,10-17(23,7-12)9-15)13(22)18-3-4-24-14-19-11-20-21-14/h11-12,23H,2-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: KDWZMEUZKRPLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-hydroxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]adamantane-1-carboxamide
• IUPAC Traditional name: 3-ethyl-5-hydroxy-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]adamantane-1-carboxamide
• Synonyms: 3-ethyl-5-hydroxy-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6928585
• LogD (pH = 7.4): 1.4111075
• Log P: 1.6980852
• Molar Refractivity: 95.2513 cm^3
• Polarizability: 36.62094 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.71
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6