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

• ChemBase ID: 848279
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H20N4O2/c1-2-16(22)20-10-4-8-15(20)17(23)19-13-6-3-7-14(12-13)21-11-5-9-18-21/h3,5-7,9,11-12,15H,2,4,8,10H2,1H3,(H,19,23)
• InChIKey: QDWVROBLGVQCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7334
• LogD (pH = 7.4): 1.7334557
• Log P: 1.7334571
• Molar Refractivity: 88.8961 cm^3
• Polarizability: 33.813812 Å^3
• Polar Surface Area: 67.23 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: 1.85
• LOG S: -3.98
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3