1-[(2-chlorophenyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 411452
• Molecular Formular: C15H15ClN6O
• Molecular Mass: 330.7722
• Monoisotopic Mass: 330.09958681
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCn1cccn1
• InChI: InChI=1S/C15H15ClN6O/c16-13-5-2-1-4-12(13)10-22-11-14(19-20-22)15(23)17-7-9-21-8-3-6-18-21/h1-6,8,11H,7,9-10H2,(H,17,23)
• InChIKey: WYTHOMJBFDQHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[2-(pyrazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0383625
• LogD (pH = 7.4): 2.0384746
• Log P: 2.0384955
• Molar Refractivity: 109.3313 cm^3
• Polarizability: 32.47513 Å^3
• Polar Surface Area: 77.63 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: 1.57
• LOG S: -4.06
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6