2-{1-[(4-chlorophenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 695664
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1c(n(nc1CC(=O)N)Cc1ccc(Cl)cc1)COCC1OCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)COCC1CCCO1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-5-3-12(4-6-13)9-22-17(20-16(21-22)8-15(19)23)11-24-10-14-2-1-7-25-14/h3-6,14H,1-2,7-11H2,(H2,19,23)
• InChIKey: BYZGNODLEFLQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chlorophenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{1-[(4-chlorophenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-{1-(4-chlorobenzyl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8108765
• LogD (pH = 7.4): 1.8108822
• Log P: 1.8108823
• Molar Refractivity: 105.4924 cm^3
• Polarizability: 36.14111 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.53
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 8