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

• ChemBase ID: 487284
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c1-19-8-4-5-9-20(19)16-28-17-21(24-25-28)22(29)26(2)18-23(10-6-3-7-11-23)27-12-14-30-15-13-27/h4-5,8-9,17H,3,6-7,10-16,18H2,1-2H3
• InChIKey: GUUXNLGLNRDCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7501618
• LogD (pH = 7.4): 3.2474473
• Log P: 3.4651506
• Molar Refractivity: 129.4694 cm^3
• Polarizability: 45.083927 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.17
• LOG S: -3.13
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6