1-(cyclohexylmethyl)-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 381304
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-3-18(17-11-9-15(2)10-12-17)21-20(25)19-14-24(23-22-19)13-16-7-5-4-6-8-16/h9-12,14,16,18H,3-8,13H2,1-2H3,(H,21,25)
• InChIKey: XYOWVJQFZBZRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[1-(4-methylphenyl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.771672
• LogD (pH = 7.4): 4.771658
• Log P: 4.771672
• Molar Refractivity: 111.2631 cm^3
• Polarizability: 38.063057 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -5.61
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5