2-hydroxy-N-methyl-4-(methylsulfanyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

• ChemBase ID: 669377
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1c(cc([nH]1)CN(C(=O)C(CCSC)O)C)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)O
• InChI: InChI=1S/C16H21N3O2S/c1-19(16(21)15(20)8-9-22-2)11-13-10-14(18-17-13)12-6-4-3-5-7-12/h3-7,10,15,20H,8-9,11H2,1-2H3,(H,17,18)
• InChIKey: FKBZQAZLPXBDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]butanamide
• Synonyms: 2-hydroxy-N-methyl-4-(methylthio)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8016129
• LogD (pH = 7.4): 1.8017398
• Log P: 1.8017423
• Molar Refractivity: 90.4858 cm^3
• Polarizability: 35.860275 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.05
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7