1-[3-(1H-pyrazol-1-yl)propyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 769510
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C21H26N6O/c28-21(24-19-5-1-4-18(16-19)20-6-10-22-25-20)17-7-14-26(15-8-17)11-3-13-27-12-2-9-23-27/h1-2,4-6,9-10,12,16-17H,3,7-8,11,13-15H2,(H,22,25)(H,24,28)
• InChIKey: SCCZCTFPURIHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.935081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4569085
• LogD (pH = 7.4): -0.009791263
• Log P: 1.8585331
• Molar Refractivity: 123.2062 cm^3
• Polarizability: 42.9737 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -4.75
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7