4-(1-tert-butyl-1H-pyrazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 751886
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(cc2)OC)CC1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O/c1-20(2,3)23-15-18(13-21-23)17-9-11-22(12-10-17)14-16-5-7-19(24-4)8-6-16/h5-9,13,15H,10-12,14H2,1-4H3
• InChIKey: IIDLYJGCBWHYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-tert-butyl-1H-pyrazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(1-tert-butylpyrazol-4-yl)-1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
• Synonyms: 4-(1-tert-butyl-1H-pyrazol-4-yl)-1-(4-methoxybenzyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9404807
• LogD (pH = 7.4): 2.7036433
• Log P: 3.3990417
• Molar Refractivity: 111.2545 cm^3
• Polarizability: 38.230698 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -3.76
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5