N-[4-(1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 609441
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(C1N(CCCn2nccc2)CCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(C1CCCN1CCCn1cccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c27-20(23-17-6-8-18(9-7-17)26-16-3-11-22-26)19-5-1-12-24(19)13-4-15-25-14-2-10-21-25/h2-3,6-11,14,16,19H,1,4-5,12-13,15H2,(H,23,27)
• InChIKey: ROZYOVILWDDMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48932552
• LogD (pH = 7.4): 1.2839389
• Log P: 2.0955677
• Molar Refractivity: 117.8558 cm^3
• Polarizability: 40.452324 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -4.36
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7