2-{5-[3-(azepan-1-yl)-3-oxopropyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase ID: 837864
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(nc(n1)C)CCC(=O)N1CCCCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(N1CCCCCC1)CCc1nc(nn1c1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H24N4O3/c1-14-20-17(10-11-18(24)22-12-6-2-3-7-13-22)23(21-14)16-9-5-4-8-15(16)19(25)26/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,25,26)
• InChIKey: NGEQKEBRHGSACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(azepan-1-yl)-3-oxopropyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC Traditional name: 2-{5-[3-(azepan-1-yl)-3-oxopropyl]-3-methyl-1,2,4-triazol-1-yl}benzoic acid
• Synonyms: 2-[5-(3-azepan-1-yl-3-oxopropyl)-3-methyl-1H-1,2,4-triazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3647246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17790253
• LogD (pH = 7.4): -1.152231
• Log P: 2.1922865
• Molar Refractivity: 99.167 cm^3
• Polarizability: 37.682453 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.28
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5