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

• ChemBase ID: 671263
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)Cn3nccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)Cn1cccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O2/c1-16-14-17(2)28(25-16)19-9-7-18(8-10-19)24-22(30)20-6-3-4-13-27(20)21(29)15-26-12-5-11-23-26/h5,7-12,14,20H,3-4,6,13,15H2,1-2H3,(H,24,30)
• InChIKey: HWCVKXQAWJMFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9094296
• LogD (pH = 7.4): 1.9108382
• Log P: 1.9108564
• Molar Refractivity: 127.0137 cm^3
• Polarizability: 43.74207 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: 3.15
• LOG S: -5.74
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5