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

• ChemBase ID: 640533
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-6-17-13-18(22-21-17)19(24)20-10-12-23-11-9-16(14-23)15-7-4-3-5-8-15/h3-5,7-8,13,16H,2,6,9-12,14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: USTYCWDXCYZIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.811485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26374966
• LogD (pH = 7.4): 1.5052769
• Log P: 2.3273327
• Molar Refractivity: 97.5441 cm^3
• Polarizability: 36.78427 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: 1.61
• LOG S: -2.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7