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

• ChemBase ID: 417098
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1n(ccc1c1cc(c2nccs2)ccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)Cn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C17H17N3OS/c1-3-13(11-14(4-1)17-18-7-10-22-17)16-6-8-20(19-16)12-15-5-2-9-21-15/h1,3-4,6-8,10-11,15H,2,5,9,12H2
• InChIKey: RWTNAEWCIYRKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.535728
• LogD (pH = 7.4): 3.536326
• Log P: 3.5363336
• Molar Refractivity: 108.2903 cm^3
• Polarizability: 35.2333 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.13
• LOG S: -4.15
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3