N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 319799
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H24N4O2/c26-20(22-15-21(27)11-4-1-5-12-21)19-14-25(24-23-19)13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,14,27H,1,4-5,11-13,15H2,(H,22,26)
• InChIKey: QCBUTVNKSPZQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2272835
• LogD (pH = 7.4): 3.227264
• Log P: 3.2272837
• Molar Refractivity: 115.1804 cm^3
• Polarizability: 40.738285 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -3.85
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5