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

• ChemBase ID: 371102
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H33N5O2/c32-25(27-20-26(12-5-1-2-6-13-26)30-14-16-33-17-15-30)24-19-31(29-28-24)18-22-10-7-9-21-8-3-4-11-23(21)22/h3-4,7-11,19H,1-2,5-6,12-18,20H2,(H,27,32)
• InChIKey: ITWRJHFXSQYNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4047513
• LogD (pH = 7.4): 3.9265418
• Log P: 4.1620984
• Molar Refractivity: 140.5827 cm^3
• Polarizability: 50.822742 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: 4.55
• LOG S: -4.2
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6