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

• ChemBase ID: 335159
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C(=O)(Nc1cc(n2nccc2)ccc1)C1N(CCC1)CCC
• Canonical SMILES: CCCN1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H22N4O/c1-2-10-20-11-4-8-16(20)17(22)19-14-6-3-7-15(13-14)21-12-5-9-18-21/h3,5-7,9,12-13,16H,2,4,8,10-11H2,1H3,(H,19,22)
• InChIKey: VTDCJYIVWDJSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.057298858
• LogD (pH = 7.4): 1.8314332
• Log P: 2.6853573
• Molar Refractivity: 89.2706 cm^3
• Polarizability: 34.13864 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -3.55
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3