5-cyclopropyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 365959
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: o1c(nnc1NCc1cc(n2nccc2)ccc1)C1CC1
• Canonical SMILES: c1cc(CNc2nnc(o2)C2CC2)cc(c1)n1cccn1
• InChI: InChI=1S/C15H15N5O/c1-3-11(9-13(4-1)20-8-2-7-17-20)10-16-15-19-18-14(21-15)12-5-6-12/h1-4,7-9,12H,5-6,10H2,(H,16,19)
• InChIKey: GTVLXJDALVGILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.695797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8248042
• LogD (pH = 7.4): 1.8246567
• Log P: 1.8248663
• Molar Refractivity: 81.4649 cm^3
• Polarizability: 29.802567 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.76
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 5