2-[5-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 552777
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(nc(nn1CC(=O)O)C1CCOCC1)c1nc2c([nH]1)cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1c1nc2c([nH]1)cccc2)C1CCOCC1
• InChI: InChI=1S/C16H17N5O3/c22-13(23)9-21-16(15-17-11-3-1-2-4-12(11)18-15)19-14(20-21)10-5-7-24-8-6-10/h1-4,10H,5-9H2,(H,17,18)(H,22,23)
• InChIKey: HFGJHXZXKOHKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(1H-benzimidazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.107046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.20220956
• LogD (pH = 7.4): -1.4402564
• Log P: 1.304327
• Molar Refractivity: 117.5727 cm^3
• Polarizability: 33.484806 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.62
• LOG S: -2.58
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4