4-{3-[3-(morpholin-4-yl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase ID: 314884
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(CCCN2CCOCC2)n[nH]c1=O
• InChI: InChI=1S/C16H20N4O4/c21-15(22)12-3-5-13(6-4-12)20-14(17-18-16(20)23)2-1-7-19-8-10-24-11-9-19/h3-6H,1-2,7-11H2,(H,18,23)(H,21,22)
• InChIKey: VYPYBDXGGVUNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0088058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4298463
• LogD (pH = 7.4): -1.762792
• Log P: -1.4383527
• Molar Refractivity: 87.054 cm^3
• Polarizability: 33.1158 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.73
• LOG S: -2.31
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 6