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

• ChemBase ID: 476752
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3ncsc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cscn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H23N5O2S/c1-14-11-15(2)26(24-14)17-8-6-16(7-9-17)23-20(27)19-5-3-4-10-25(19)21(28)18-12-29-13-22-18/h6-9,11-13,19H,3-5,10H2,1-2H3,(H,23,27)
• InChIKey: ZFBFWMBMJCQKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.705924
• LogD (pH = 7.4): 2.7072222
• Log P: 2.707239
• Molar Refractivity: 114.1183 cm^3
• Polarizability: 42.68019 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -5.92
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4