N-(oxolan-2-ylmethyl)-2-{3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 439036
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1n(CC(=O)NCC2OCCC2)ccc1c1cc(c2nccs2)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1nccs1)NCC1CCCO1
• InChI: InChI=1S/C19H20N4O2S/c24-18(21-12-16-5-2-9-25-16)13-23-8-6-17(22-23)14-3-1-4-15(11-14)19-20-7-10-26-19/h1,3-4,6-8,10-11,16H,2,5,9,12-13H2,(H,21,24)
• InChIKey: NSECNNRHIWRIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-{3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-{3-[3-(1,3-thiazol-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-2-{3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4304588
• LogD (pH = 7.4): 2.431043
• Log P: 2.4310503
• Molar Refractivity: 121.0938 cm^3
• Polarizability: 40.192493 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.24
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6