4-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 516147
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(noc1CN(Cc1cn(nc1)CC)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1onc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H19N5O3/c1-3-22-10-12(8-18-22)9-21(2)11-15-19-16(20-25-15)13-4-6-14(7-5-13)17(23)24/h4-8,10H,3,9,11H2,1-2H3,(H,23,24)
• InChIKey: LELRHEZYFTXNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[5-({[(1-ethylpyrazol-4-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• Synonyms: 4-(5-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7213855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23280616
• LogD (pH = 7.4): -1.0498816
• Log P: -0.20534974
• Molar Refractivity: 115.4757 cm^3
• Polarizability: 35.11984 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.94
• LOG S: -4.2
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7