2-[5-(oxan-3-ylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 409580
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(nc(nc1CC1COCCC1)c1ccncc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1CC1CCCOC1)c1ccncc1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)16-5-1-2-6-17(16)24-18(12-14-4-3-11-27-13-14)22-19(23-24)15-7-9-21-10-8-15/h1-2,5-10,14H,3-4,11-13H2,(H,25,26)
• InChIKey: LTTOEGOCYMYPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5129883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6753004
• LogD (pH = 7.4): -0.66117054
• Log P: 2.3918433
• Molar Refractivity: 111.7937 cm^3
• Polarizability: 39.16503 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.27
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5