1-[(4-chlorophenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 681411
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C18H18ClN5O2/c19-15-6-4-14(5-7-15)12-24-13-17(22-23-24)18(25)21-9-2-10-26-16-3-1-8-20-11-16/h1,3-8,11,13H,2,9-10,12H2,(H,21,25)
• InChIKey: JPRJOBVAZUYJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2253933
• LogD (pH = 7.4): 2.2942607
• Log P: 2.2952514
• Molar Refractivity: 109.5996 cm^3
• Polarizability: 37.265156 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -5.07
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8