1-(cyclohexylmethyl)-3-cyclopropyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 680890
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(nc(nn1CC1CCCCC1)C1CC1)c1n[nH]nc1C
• Canonical SMILES: Cc1n[nH]nc1c1nc(nn1CC1CCCCC1)C1CC1
• InChI: InChI=1S/C15H22N6/c1-10-13(18-20-17-10)15-16-14(12-7-8-12)19-21(15)9-11-5-3-2-4-6-11/h11-12H,2-9H2,1H3,(H,17,18,20)
• InChIKey: KMTDWIAMZKVGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-cyclopropyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-cyclopropyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1,2,4-triazole
• Synonyms: 4-[1-(cyclohexylmethyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-5-methyl-2H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.14407
• LogD (pH = 7.4): 3.1425605
• Log P: 3.1440926
• Molar Refractivity: 103.8412 cm^3
• Polarizability: 31.025484 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4