2-[3-(pyridin-4-yl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 352948
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(c2noc3c2CCCC3)nc(nn1CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1noc2c1CCCC2)c1ccncc1
• InChI: InChI=1S/C16H15N5O3/c22-13(23)9-21-16(14-11-3-1-2-4-12(11)24-20-14)18-15(19-21)10-5-7-17-8-6-10/h5-8H,1-4,9H2,(H,22,23)
• InChIKey: MRCMRXZVBRVOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(pyridin-4-yl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-pyridin-4-yl-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2189436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9728658
• LogD (pH = 7.4): -0.75072163
• Log P: 2.0516298
• Molar Refractivity: 117.1596 cm^3
• Polarizability: 32.624405 Å^3
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.95
• LOG S: -2.84
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 4