N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 661707
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-16-26(24-23-20)19-9-5-2-6-10-19)25(18-7-3-1-4-8-18)15-17-11-13-22-14-12-17/h2,5-6,9-14,16,18H,1,3-4,7-8,15H2
• InChIKey: UIACQRDLXAAUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.558505
• LogD (pH = 7.4): 3.666483
• Log P: 3.6681025
• Molar Refractivity: 104.7464 cm^3
• Polarizability: 40.224083 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.55
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5