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

• ChemBase ID: 717389
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n1n(ccc1c1cc(c2nccs2)ccc1)CC1OCCCC1
• Canonical SMILES: C1CCC(OC1)Cn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C18H19N3OS/c1-2-10-22-16(6-1)13-21-9-7-17(20-21)14-4-3-5-15(12-14)18-19-8-11-23-18/h3-5,7-9,11-12,16H,1-2,6,10,13H2
• InChIKey: YXTISXLTXFLAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9802966
• LogD (pH = 7.4): 3.9808946
• Log P: 3.9809022
• Molar Refractivity: 112.8913 cm^3
• Polarizability: 37.078136 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.62
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4