1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one

• ChemBase ID: 362995
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: o1c(nnc1SCCC(=O)N1CC(c2[nH]ncc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C18H20N6O2S/c25-16(24-10-1-2-14(12-24)15-5-9-20-21-15)6-11-27-18-23-22-17(26-18)13-3-7-19-8-4-13/h3-5,7-9,14H,1-2,6,10-12H2,(H,20,21)
• InChIKey: ZJXSYVNCZZMBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC Traditional name: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• Synonyms: 4-[5-({3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}thio)-1,3,4-oxadiazol-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78431743
• LogD (pH = 7.4): 0.78484833
• Log P: 0.7848554
• Molar Refractivity: 114.938 cm^3
• Polarizability: 39.54991 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -3.89
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6