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

• ChemBase ID: 415286
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)C2CCCC2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N4O2/c25-19(18-10-4-12-23(18)20(26)15-6-1-2-7-15)22-16-8-3-9-17(14-16)24-13-5-11-21-24/h3,5,8-9,11,13-15,18H,1-2,4,6-7,10,12H2,(H,22,25)
• InChIKey: BEALELICDLDPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.82
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7017975
• LogD (pH = 7.4): 2.7018533
• Log P: 2.7018547
• Molar Refractivity: 100.8704 cm^3
• Polarizability: 38.60881 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.151283
• H Acceptors: 3