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

• ChemBase ID: 671068
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: C(=O)(Nc1cc(n2nccc2)ccc1)[C@H]1N(CCn2cnnc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1CCn1cnnc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N7O/c26-18(17-6-2-8-24(17)11-10-23-13-19-20-14-23)22-15-4-1-5-16(12-15)25-9-3-7-21-25/h1,3-5,7,9,12-14,17H,2,6,8,10-11H2,(H,22,26)/t17-/m0/s1
• InChIKey: XIQIBTKMHAPZRI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2409025
• LogD (pH = 7.4): 0.3973657
• Log P: 0.7525022
• Molar Refractivity: 102.1547 cm^3
• Polarizability: 37.7414 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -2.94
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6