3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 663175
• Molecular Formular: C25H26N4OS
• Molecular Mass: 430.56514
• Monoisotopic Mass: 430.18273247
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCc2c(ncs2)C)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccc2c(c1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C25H26N4OS/c1-17-23(31-16-26-17)8-9-24(30)29-12-10-19(11-13-29)25-22(15-27-28-25)21-7-6-18-4-2-3-5-20(18)14-21/h2-7,14-16,19H,8-13H2,1H3,(H,27,28)
• InChIKey: MZHKGFPKAKGMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[4-(naphthalen-2-yl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-[4-(2-naphthyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6722977
• LogD (pH = 7.4): 3.6726923
• Log P: 3.6726973
• Molar Refractivity: 125.3341 cm^3
• Polarizability: 49.95927 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: 3.14
• LOG S: -6.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5