1-(3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)pyrrolidin-2-one

• ChemBase ID: 490630
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(n(ccn1)CCCN1C(=O)CCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1CCCN1CCCn1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O/c25-18-7-2-10-22(18)11-4-12-23-14-9-20-19(23)16-5-1-6-17(15-16)24-13-3-8-21-24/h1,3,5-6,8-9,13-15H,2,4,7,10-12H2
• InChIKey: KOZCHELQQIIJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.140639
• LogD (pH = 7.4): 1.7013888
• Log P: 1.7215421
• Molar Refractivity: 107.4238 cm^3
• Polarizability: 37.85954 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -2.77
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6