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

• ChemBase ID: 363599
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cccn1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H26N6O/c28-21(24-19-7-5-17(6-8-19)20-9-11-22-25-20)18-4-1-12-26(16-18)13-3-15-27-14-2-10-23-27/h2,5-11,14,18H,1,3-4,12-13,15-16H2,(H,22,25)(H,24,28)
• InChIKey: PJFFPNNIGIAHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.104041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.359517
• LogD (pH = 7.4): -0.04104988
• Log P: 2.0144405
• Molar Refractivity: 123.0522 cm^3
• Polarizability: 42.97235 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: 2.79
• LOG S: -4.67
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7