1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 577023
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(c(C2CN(C(=O)Cc3nc(sc3)C)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C21H24N4OS/c1-15-23-19(14-27-15)11-20(26)25-9-5-8-17(13-25)21-18(12-22-24-21)10-16-6-3-2-4-7-16/h2-4,6-7,12,14,17H,5,8-11,13H2,1H3,(H,22,24)
• InChIKey: DLURTMWQLDZVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9684052
• LogD (pH = 7.4): 2.9698641
• Log P: 2.9698827
• Molar Refractivity: 108.3242 cm^3
• Polarizability: 40.990204 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5