(2S)-1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 632618
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nccc4)ccc3)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H20N6O2/c1-25-14-15(13-22)11-19(25)21(29)26-9-3-7-18(26)20(28)24-16-5-2-6-17(12-16)27-10-4-8-23-27/h2,4-6,8,10-12,14,18H,3,7,9H2,1H3,(H,24,28)/t18-/m0/s1
• InChIKey: JXGCVRQVVYHIQQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(4-cyano-1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.966696
• LogD (pH = 7.4): 1.9667517
• Log P: 1.9667532
• Molar Refractivity: 110.1943 cm^3
• Polarizability: 40.82343 Å^3
• Polar Surface Area: 95.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -3.14
• Polar Surface Area: 95.95 Å^2
• Rotatable Bonds: 4