4-(1-benzyl-1H-pyrazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 590223
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CCC2N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC1CCN1CCC(=CC1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4/c1-24-12-5-8-22(24)11-15-25-13-9-20(10-14-25)21-16-23-26(18-21)17-19-6-3-2-4-7-19/h2-4,6-7,9,16,18,22H,5,8,10-15,17H2,1H3
• InChIKey: DNYATKYHTMRHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1542137
• LogD (pH = 7.4): 0.32180703
• Log P: 3.046922
• Molar Refractivity: 121.0814 cm^3
• Polarizability: 42.063534 Å^3
• Polar Surface Area: 24.3 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: 3.21
• LOG S: -3.49
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6