1-(cyclohexylmethyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 555399
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNC(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)27-19-10-8-17(9-11-19)12-13-22-21(26)20-15-25(24-23-20)14-18-6-4-3-5-7-18/h8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,22,26)
• InChIKey: SLXKJJZACWJLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2235255
• LogD (pH = 7.4): 4.223508
• Log P: 4.223526
• Molar Refractivity: 117.6647 cm^3
• Polarizability: 40.66252 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.22
• LOG S: -6.22
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7