N-[2-(4-phenylpiperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 404743
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-6-18-15-19(23-22-18)20(25)21-11-14-24-12-9-17(10-13-24)16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: DTTHEOGEQKHWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenylpiperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-phenylpiperidin-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-phenyl-1-piperidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.805943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29150963
• LogD (pH = 7.4): 2.061166
• Log P: 2.7245045
• Molar Refractivity: 102.2221 cm^3
• Polarizability: 38.627922 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.31
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7