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

• ChemBase ID: 501327
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(Nc1cc(n2nccc2)ccc1)C1N(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1CCCn1cccn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c27-20(23-17-6-1-7-18(16-17)26-15-4-10-22-26)19-8-2-11-24(19)12-5-14-25-13-3-9-21-25/h1,3-4,6-7,9-10,13,15-16,19H,2,5,8,11-12,14H2,(H,23,27)
• InChIKey: YJJOZTFLHNXDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.38
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.66

JChem

• Molar Refractivity: 117.8558 cm^3
• Polarizability: 40.454147 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.1682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5719024
• LogD (pH = 7.4): 1.2020216
• Log P: 2.0955677