3-{5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 402886
• Molecular Formular: C13H12N6O
• Molecular Mass: 268.27398
• Monoisotopic Mass: 268.10725903
• SMILES: C1(c2nc(no2)c2nnccc2)(CC1)Cn1nccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C13H12N6O/c1-3-10(17-14-6-1)11-16-12(20-18-11)13(4-5-13)9-19-8-2-7-15-19/h1-3,6-8H,4-5,9H2
• InChIKey: SGYGEOXKIOGYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[1-(pyrazol-1-ylmethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.248576
• Log P: 1.2485778
• Molar Refractivity: 94.2353 cm^3
• Polarizability: 26.867144 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2484428

供应商提供(Chembridge)

• Log P: 0.49
• LOG S: -1.58
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0