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

• ChemBase ID: 857443
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: n1c(noc1CNCc1ncc(nc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1cnc(cn1)CNCc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15N5O3/c1-10-6-19-13(8-18-10)7-17-9-14-20-15(21-24-14)11-2-4-12(5-3-11)16(22)23/h2-6,8,17H,7,9H2,1H3,(H,22,23)
• InChIKey: VOHLFJAEECTFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7147436
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.98821676
• LogD (pH = 7.4): -2.282825
• Log P: -0.8197686
• Molar Refractivity: 96.2845 cm^3
• Polarizability: 32.849342 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.96
• LOG S: -3.25
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6