1-(2-methylpropyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 489531
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC1C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)13-21-10-4-8-17(21)18(23)20-15-6-3-7-16(12-15)22-11-5-9-19-22/h3,5-7,9,11-12,14,17H,4,8,10,13H2,1-2H3,(H,20,23)
• InChIKey: LNWZHJVKJPDIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-isobutyl-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17283466
• LogD (pH = 7.4): 1.9236777
• Log P: 3.0503302
• Molar Refractivity: 93.7422 cm^3
• Polarizability: 35.98305 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -3.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4