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

• ChemBase ID: 599138
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN1C1CCCCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O/c25-20(19-11-5-13-23(19)17-8-2-1-3-9-17)22-16-7-4-10-18(15-16)24-14-6-12-21-24/h4,6-7,10,12,14-15,17,19H,1-3,5,8-9,11,13H2,(H,22,25)
• InChIKey: ZHGSOKJLARQEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -3.87

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.168292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50440127
• LogD (pH = 7.4): 2.1720679
• Log P: 3.6052976
• Molar Refractivity: 101.0122 cm^3
• Polarizability: 38.93795 Å^3
• Polar Surface Area: 50.16 Å^2