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

• ChemBase ID: 453445
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(18-13-24(23-22-18)16-7-2-1-3-8-16)21-12-14-10-15-6-4-5-9-17(15)20-11-14/h4-6,9-11,13,16H,1-3,7-8,12H2,(H,21,25)
• InChIKey: BOYUWQYWCCQDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1423984
• LogD (pH = 7.4): 3.161523
• Log P: 3.1617951
• Molar Refractivity: 106.4696 cm^3
• Polarizability: 37.388012 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -5.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4