1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 726898
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n1(ncc(c1)C1=CCN(CCc2c([nH]nc2C)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1[nH]nc(c1CCN1CCC(=CC1)c1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H27N5/c1-16-6-4-5-7-22(16)27-15-20(14-23-27)19-8-11-26(12-9-19)13-10-21-17(2)24-25-18(21)3/h4-8,14-15H,9-13H2,1-3H3,(H,24,25)
• InChIKey: YXZBXPHFXXGAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine
• Synonyms: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8476064
• LogD (pH = 7.4): 2.6184452
• Log P: 3.5979097
• Molar Refractivity: 113.6688 cm^3
• Polarizability: 42.573395 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.79
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5