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

• ChemBase ID: 603369
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: N1([C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCc1ccnn1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-25-17(10-12-22-25)8-9-20(28)26-13-3-7-19(26)21(29)24-16-5-2-6-18(15-16)27-14-4-11-23-27/h2,4-6,10-12,14-15,19H,3,7-9,13H2,1H3,(H,24,29)/t19-/m0/s1
• InChIKey: HVRKHFXCLPFMLC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[3-(2-methylpyrazol-3-yl)propanoyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.5036072
• LogD (pH = 7.4): 1.5037805
• Log P: 1.5037835
• Molar Refractivity: 122.527 cm^3
• Polarizability: 41.981133 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.15129
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.67
• LOG S: -2.63
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4