N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

• ChemBase ID: 729535
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: c1(n(nc(n1)Cn1ncnc1)CC1CCCCC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nc(nn1CC1CCCCC1)Cn1ncnc1)NC(=O)C)C
• InChI: InChI=1S/C18H29N7O/c1-13(2)17(21-14(3)26)18-22-16(10-24-12-19-11-20-24)23-25(18)9-15-7-5-4-6-8-15/h11-13,15,17H,4-10H2,1-3H3,(H,21,26)
• InChIKey: HXRSIWLUDUYPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide
• IUPAC Traditional name: N-{1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl}acetamide
• Synonyms: N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8195715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0446413
• LogD (pH = 7.4): 2.0448577
• Log P: 2.044862
• Molar Refractivity: 122.815 cm^3
• Polarizability: 37.901016 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.02
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7