(2S)-N-[3-(1H-pyrazol-1-yl)phenyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 854291
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: N1([C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCCn1ncnc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H23N7O2/c28-19(8-3-10-25-15-21-14-23-25)26-11-2-7-18(26)20(29)24-16-5-1-6-17(13-16)27-12-4-9-22-27/h1,4-6,9,12-15,18H,2-3,7-8,10-11H2,(H,24,29)/t18-/m0/s1
• InChIKey: XORWNVXVPMCDFA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(1H-pyrazol-1-yl)phenyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(pyrazol-1-yl)phenyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9742082
• LogD (pH = 7.4): 0.9745059
• Log P: 0.9745105
• Molar Refractivity: 121.3 cm^3
• Polarizability: 41.19382 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.33
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 7