N-[5-(morpholin-4-yl)pentyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 379479
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCCCN1CCOCC1
• InChI: InChI=1S/C23H29N5O2/c29-23(24-11-4-1-5-12-27-13-15-30-16-14-27)22-18-28(26-25-22)17-20-9-6-8-19-7-2-3-10-21(19)20/h2-3,6-10,18H,1,4-5,11-17H2,(H,24,29)
• InChIKey: UAMLMMGEXPYXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(morpholin-4-yl)pentyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[5-(morpholin-4-yl)pentyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[5-(4-morpholinyl)pentyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7229805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81286365
• LogD (pH = 7.4): 2.5246027
• Log P: 3.0163817
• Molar Refractivity: 129.1889 cm^3
• Polarizability: 46.024082 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.11
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9