1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 772978
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C19H20N4O2S/c1-25-14-7-5-13(6-8-14)15-12-16(22-21-15)19(24)23-10-3-2-4-17(23)18-20-9-11-26-18/h5-9,11-12,17H,2-4,10H2,1H3,(H,21,22)
• InChIKey: NMLHYEZEHXQAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.419718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8893454
• LogD (pH = 7.4): 2.8855512
• Log P: 2.8895826
• Molar Refractivity: 100.7574 cm^3
• Polarizability: 39.288105 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.18
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4