2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase ID: 826230
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H22N4/c1-14-11-15(2)23(21-14)18-9-10-22(13-18)12-17-8-7-16-5-3-4-6-19(16)20-17/h3-8,11,18H,9-10,12-13H2,1-2H3
• InChIKey: FCOYAFLDMBRDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}quinoline
• Synonyms: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47237453
• LogD (pH = 7.4): 2.1809537
• Log P: 2.6624835
• Molar Refractivity: 103.3 cm^3
• Polarizability: 36.849083 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -2.58
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3