N-[2-(1,3-thiazol-4-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase ID: 680528
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: C12(n3ncnc3)CC3(C(=O)NCCc4ncsc4)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)NCCc1cscn1
• InChI: InChI=1S/C18H23N5OS/c24-16(20-2-1-15-8-25-12-21-15)17-4-13-3-14(5-17)7-18(6-13,9-17)23-11-19-10-22-23/h8,10-14H,1-7,9H2,(H,20,24)
• InChIKey: LWVPFLOHAGENEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4157125
• LogD (pH = 7.4): 1.4162099
• Log P: 1.4162164
• Molar Refractivity: 106.6617 cm^3
• Polarizability: 36.627132 Å^3
• Polar Surface Area: 72.7 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: 1.1
• LOG S: -4.13
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5