1-(1-methyl-1H-pyrazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 602513
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(n4nccc4)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccnn1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N6O2/c1-23-17(8-10-20-23)19(27)24-11-3-7-16(24)18(26)22-14-5-2-6-15(13-14)25-12-4-9-21-25/h2,4-6,8-10,12-13,16H,3,7,11H2,1H3,(H,22,26)
• InChIKey: GTFGDUJJCWIGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-methylpyrazole-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2348852
• LogD (pH = 7.4): 1.2349552
• Log P: 1.2349569
• Molar Refractivity: 113.7206 cm^3
• Polarizability: 38.099213 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -5.01
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4