4-(1-methyl-1H-pyrazol-4-yl)-1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 637063
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H23N3/c1-20-15-18(14-19-20)17-9-12-21(13-10-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,14-15H,5,8,10-13H2,1H3
• InChIKey: KQIWPVMSKJLKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)-1-(3-phenylpropyl)-3,6-dihydro-2H-pyridine
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)-1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.101749614
• LogD (pH = 7.4): 1.7483321
• Log P: 3.2359831
• Molar Refractivity: 100.3417 cm^3
• Polarizability: 33.820118 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -2.9
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5