1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 527187
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CSc2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C20H21N5OS/c26-18(14-27-20-21-9-5-10-22-20)25-11-4-8-16(13-25)19-17(12-23-24-19)15-6-2-1-3-7-15/h1-3,5-7,9-10,12,16H,4,8,11,13-14H2,(H,23,24)
• InChIKey: XFODWXQLWQRVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• Synonyms: 2-({2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)-1-piperidinyl]ethyl}thio)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2698698
• LogD (pH = 7.4): 2.2699986
• Log P: 2.2700002
• Molar Refractivity: 108.7399 cm^3
• Polarizability: 42.341373 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -5.36
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5