2-[1-(2-methylphenyl)-5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 427995
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: n1(c(nc(n1)CC(=O)N)c1ccc(Cn2nnnc2)cc1)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(cc1)Cn1cnnn1)c1ccccc1C
• InChI: InChI=1S/C19H18N8O/c1-13-4-2-3-5-16(13)27-19(22-18(23-27)10-17(20)28)15-8-6-14(7-9-15)11-26-12-21-24-25-26/h2-9,12H,10-11H2,1H3,(H2,20,28)
• InChIKey: NYVPWFANBPBGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylphenyl)-5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-methylphenyl)-5-[4-(1,2,3,4-tetrazol-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2-methylphenyl)-5-[4-(1H-tetrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.03489
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4679482
• LogD (pH = 7.4): 2.4679594
• Log P: 2.4679596
• Molar Refractivity: 128.6165 cm^3
• Polarizability: 39.860077 Å^3
• Polar Surface Area: 117.4 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: 2.31
• LOG S: -3.9
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 6