N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide

• ChemBase ID: 758529
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nccs3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1nccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5OS/c1-14-13-15(2)25(23-14)18-5-3-17(4-6-18)22-19(26)16-7-10-24(11-8-16)20-21-9-12-27-20/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,22,26)
• InChIKey: CMCJHUINYJQFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3453825
• LogD (pH = 7.4): 3.3484557
• Log P: 3.348495
• Molar Refractivity: 109.9304 cm^3
• Polarizability: 40.946556 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.1
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4