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

• ChemBase ID: 539029
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(c(nc(n1)C)CCCn1cncc1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nn(c(n1)CCCn1cncc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H17N5O2/c1-12-18-15(7-4-9-20-10-8-17-11-20)21(19-12)14-6-3-2-5-13(14)16(22)23/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,23)
• InChIKey: UNUWYJMUIVHOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4087484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7717302
• LogD (pH = 7.4): 0.0898126
• Log P: 0.7919411
• Molar Refractivity: 86.7199 cm^3
• Polarizability: 32.40338 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.85
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6