1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 653811
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-2-24-13-10-21-19(24)15-25-11-4-8-18(25)20(27)23-16-6-3-7-17(14-16)26-12-5-9-22-26/h3,5-7,9-10,12-14,18H,2,4,8,11,15H2,1H3,(H,23,27)
• InChIKey: KZXBWTVWJZSYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -3.69
• Polar Surface Area: 67.98 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.167618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1672683
• LogD (pH = 7.4): 2.0263984
• Log P: 2.0656805
• Molar Refractivity: 106.5377 cm^3
• Polarizability: 40.4575 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6