4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]benzamide

• ChemBase ID: 488459
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(C2CCSCC2)CO)cc1
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-11-14(2)22(21-13)17-5-3-16(4-6-17)19(24)20-18(12-23)15-7-9-25-10-8-15/h3-6,11,15,18,23H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: HVCWXGAJQAPYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1459234
• LogD (pH = 7.4): 2.1472216
• Log P: 2.1472383
• Molar Refractivity: 103.3696 cm^3
• Polarizability: 39.602776 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.87
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5