N-[4-(1H-pyrazol-1-yl)phenyl]-1-[3-(thiophen-2-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 411763
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(C1CCCN1C(=O)CCc1cccs1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N4O2S/c26-20(11-10-18-4-2-15-28-18)24-13-1-5-19(24)21(27)23-16-6-8-17(9-7-16)25-14-3-12-22-25/h2-4,6-9,12,14-15,19H,1,5,10-11,13H2,(H,23,27)
• InChIKey: UQDMZWFQJJRTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)phenyl]-1-[3-(thiophen-2-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)phenyl]-1-[3-(thiophen-2-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1H-pyrazol-1-yl)phenyl]-1-[3-(2-thienyl)propanoyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3401165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.224654
• LogD (pH = 7.4): 3.2247105
• Log P: 3.2247112
• Molar Refractivity: 110.636 cm^3
• Polarizability: 42.05936 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6