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

• ChemBase ID: 457618
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(n4nc(cc4C)C)cc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnn1C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O2/c1-15-14-16(2)28(25-15)19-6-4-18(5-7-19)24-21(29)17-9-12-27(13-10-17)22(30)20-8-11-23-26(20)3/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: PEYYUTKDTDJLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-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): 1.5419326
• LogD (pH = 7.4): 1.5432452
• Log P: 1.543262
• Molar Refractivity: 128.4728 cm^3
• Polarizability: 43.4556 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -6.47
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4