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

• ChemBase ID: 505692
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: C(=O)(N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1)c1c(ccs1)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCCCN1C(=O)c1sccc1C)C
• InChI: InChI=1S/C23H26N4O2S/c1-15-11-13-30-21(15)23(29)26-12-5-4-6-20(26)22(28)24-18-7-9-19(10-8-18)27-17(3)14-16(2)25-27/h7-11,13-14,20H,4-6,12H2,1-3H3,(H,24,28)
• InChIKey: HTGHNJTYFYUNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.087584
• LogD (pH = 7.4): 4.088882
• Log P: 4.0888987
• Molar Refractivity: 121.213 cm^3
• Polarizability: 45.30012 Å^3
• Polar Surface Area: 67.23 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: 4.73
• LOG S: -6.84
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4