(2S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 471031
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3ccc(n4nccc4)cc3)CCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-3-26-15(2)18(14-23-26)21(29)25-12-4-6-19(25)20(28)24-16-7-9-17(10-8-16)27-13-5-11-22-27/h5,7-11,13-14,19H,3-4,6,12H2,1-2H3,(H,24,28)/t19-/m0/s1
• InChIKey: OEWUTPUSTXPQEP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8712239
• LogD (pH = 7.4): 1.8713237
• Log P: 1.871325
• Molar Refractivity: 123.7414 cm^3
• Polarizability: 41.694252 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: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.55
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5