3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 551990
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)CCN2CC=C(c3cn(nc3)C)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N4O/c1-23-16-19(15-22-23)17-8-12-24(13-9-17)14-10-21(26)25-11-4-6-18-5-2-3-7-20(18)25/h2-3,5,7-8,15-16H,4,6,9-14H2,1H3
• InChIKey: XRUAVLDLVJGHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• Synonyms: 1-{3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanoyl}-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836475
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41849837
• LogD (pH = 7.4): 1.3544804
• Log P: 2.276101
• Molar Refractivity: 116.4609 cm^3
• Polarizability: 39.84871 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -4.13
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4