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

• ChemBase ID: 849468
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3cn(nc3)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-12-17(2)28(25-16)20-9-7-19(8-10-20)24-22(29)21-6-4-5-11-27(21)15-18-13-23-26(3)14-18/h7-10,12-14,21H,4-6,11,15H2,1-3H3,(H,24,29)
• InChIKey: SKPHDOFEKJYABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3437839
• LogD (pH = 7.4): 2.6206305
• Log P: 2.7338603
• Molar Refractivity: 127.8562 cm^3
• Polarizability: 43.97387 Å^3
• Polar Surface Area: 67.98 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: 3.21
• LOG S: -5.04
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5