N'-(adamantan-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanediamide

• ChemBase ID: 749725
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(ncn[nH]1)C(NC(=O)CC(=O)NC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H25N5O2/c1-10(16-18-9-19-22-16)20-14(23)5-15(24)21-17-6-11-2-12(7-17)4-13(3-11)8-17/h9-13H,2-8H2,1H3,(H,20,23)(H,21,24)(H,18,19,22)
• InChIKey: NBAPZIZCWHAWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(adamantan-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(adamantan-1-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanediamide
• Synonyms: N-1-adamantyl-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.57696533
• LogD (pH = 7.4): 0.51867884
• Log P: 0.57782423
• Molar Refractivity: 89.3374 cm^3
• Polarizability: 34.15417 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.28
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5