N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 322055
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H31N5O2/c31-24(26-19-25(11-4-1-5-12-25)29-13-15-32-16-14-29)23-18-30(28-27-23)17-21-9-6-8-20-7-2-3-10-22(20)21/h2-3,6-10,18H,1,4-5,11-17,19H2,(H,26,31)
• InChIKey: ILLVFEKIQSOVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.177451
• LogD (pH = 7.4): 3.56263
• Log P: 3.71753
• Molar Refractivity: 135.9817 cm^3
• Polarizability: 48.97912 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.99
• LOG S: -4.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6