3-{5-[1-(propan-2-yl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 484306
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1c(noc1C1CN(CC1)C(C)C)c1nnccc1
• Canonical SMILES: CC(N1CCC(C1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H17N5O/c1-9(2)18-7-5-10(8-18)13-15-12(17-19-13)11-4-3-6-14-16-11/h3-4,6,9-10H,5,7-8H2,1-2H3
• InChIKey: WHRBRZPTPPXDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(propan-2-yl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-[5-(1-isopropylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• Synonyms: 3-[5-(1-isopropyl-3-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1392212
• LogD (pH = 7.4): -0.6405432
• Log P: 1.2848699
• Molar Refractivity: 83.999 cm^3
• Polarizability: 27.56616 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.32
• LOG S: -1.21
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3