1-(2-{[(4-chlorophenyl)methyl]amino}ethyl)-N-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 339464
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: c1(nnn(c1)CCNCc1ccc(Cl)cc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-27-17-4-2-3-16(11-17)22-19(26)18-13-25(24-23-18)10-9-21-12-14-5-7-15(20)8-6-14/h2-8,11,13,21H,9-10,12H2,1H3,(H,22,26)
• InChIKey: VOQZYUYGJMDQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.43175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3391477
• LogD (pH = 7.4): 1.9016478
• Log P: 3.3044083
• Molar Refractivity: 117.0849 cm^3
• Polarizability: 39.841736 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.85
• LOG S: -4.22
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7