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

• ChemBase ID: 662111
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: N1(C(=O)Cn2nccc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1cccc(c1)n1cccn1)Cn1cccn1
• InChI: InChI=1S/C19H20N6O2/c26-18(14-23-10-3-8-20-23)24-11-2-7-17(24)19(27)22-15-5-1-6-16(13-15)25-12-4-9-21-25/h1,3-6,8-10,12-13,17H,2,7,11,14H2,(H,22,27)
• InChIKey: RFTVOZYTHCKBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1351867
• LogD (pH = 7.4): 1.1353533
• Log P: 1.1353562
• Molar Refractivity: 112.6715 cm^3
• Polarizability: 38.38393 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -4.66
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5