N-(4-{1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 435325
• Molecular Formular: C18H15ClN6O
• Molecular Mass: 366.8043
• Monoisotopic Mass: 366.09958681
• SMILES: n1nc(cn1Cc1nc2c([nH]1)cc(cc2)Cl)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H15ClN6O/c1-11(26)20-14-5-2-12(3-6-14)17-9-25(24-23-17)10-18-21-15-7-4-13(19)8-16(15)22-18/h2-9H,10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: HOMYSLQZPXEZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7416384
• LogD (pH = 7.4): 2.9748564
• Log P: 2.9789586
• Molar Refractivity: 110.6005 cm^3
• Polarizability: 39.624325 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.94
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4