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

• ChemBase ID: 478809
• Molecular Formular: C22H24N4
• Molecular Mass: 344.45276
• Monoisotopic Mass: 344.20009679
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CCc2ncccc2)CC1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C22H24N4/c1-2-6-19(7-3-1)17-26-18-21(16-24-26)20-9-13-25(14-10-20)15-11-22-8-4-5-12-23-22/h1-9,12,16,18H,10-11,13-15,17H2
• InChIKey: NKLWICZWTUBFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyridine
• IUPAC Traditional name: 2-{2-[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}pyridine
• Synonyms: 2-{2-[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74482393
• LogD (pH = 7.4): 2.5226533
• Log P: 3.3280385
• Molar Refractivity: 117.6186 cm^3
• Polarizability: 40.672813 Å^3
• Polar Surface Area: 33.95 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: 3.0
• LOG S: -1.96
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6