N-[3-(aminomethyl)-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide

• ChemBase ID: 699156
• Molecular Formular: C19H15N7O2
• Molecular Mass: 373.3681
• Monoisotopic Mass: 373.12872276
• SMILES: n1c(noc1c1cc(NC(=O)c2ncccc2)cc(c1)CN)c1nnccc1
• Canonical SMILES: NCc1cc(NC(=O)c2ccccn2)cc(c1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C19H15N7O2/c20-11-12-8-13(19-24-17(26-28-19)15-5-3-7-22-25-15)10-14(9-12)23-18(27)16-4-1-2-6-21-16/h1-10H,11,20H2,(H,23,27)
• InChIKey: CUOHEJQVVWQVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide
• Synonyms: N-{3-(aminomethyl)-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.60733
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4236395
• LogD (pH = 7.4): 0.07856683
• Log P: 1.5632575
• Molar Refractivity: 125.9992 cm^3
• Polarizability: 39.314312 Å^3
• Polar Surface Area: 132.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.64
• LOG S: -2.47
• Polar Surface Area: 132.71 Å^2
• Rotatable Bonds: 5