N-(1,3-thiazol-2-yl)-3-{[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]amino}propanamide

• ChemBase ID: 550851
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: C12(n3ncnc3)CC3(CC(C2)CC(C1)C3)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C18H24N6OS/c25-15(23-16-20-3-4-26-16)1-2-21-17-6-13-5-14(7-17)9-18(8-13,10-17)24-12-19-11-22-24/h3-4,11-14,21H,1-2,5-10H2,(H,20,23,25)
• InChIKey: QJOOQJNNDQEHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-3-{[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]amino}propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-3-{[3-(1,2,4-triazol-1-yl)adamantan-1-yl]amino}propanamide
• Synonyms: N-1,3-thiazol-2-yl-3-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.881064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9905632
• LogD (pH = 7.4): -1.4141703
• Log P: 0.76966685
• Molar Refractivity: 111.5659 cm^3
• Polarizability: 38.080513 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.45
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6