2-(4-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase ID: 573029
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(cc2)OC)CC1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-26-20-7-5-17(6-8-20)15-24-12-9-18(10-13-24)19-14-23-25(16-19)21-4-2-3-11-22-21/h2-9,11,14,16H,10,12-13,15H2,1H3
• InChIKey: UGQNQWQXXLVINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 2-(4-{1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)pyridine
• Synonyms: 2-{4-[1-(4-methoxybenzyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9485095
• LogD (pH = 7.4): 2.7082396
• Log P: 3.3798254
• Molar Refractivity: 105.0638 cm^3
• Polarizability: 39.64174 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -3.93
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5