N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 434200
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H30N6O2/c1-5-29-22(15-17(3)26-29)24(32)28-12-10-19(11-13-28)23(31)25-20-6-8-21(9-7-20)30-18(4)14-16(2)27-30/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,25,31)
• InChIKey: AIUJNTGVGQMERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.030013
• LogD (pH = 7.4): 2.0314221
• Log P: 2.03144
• Molar Refractivity: 137.8129 cm^3
• Polarizability: 47.05473 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -7.29
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4