2-oxo-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 480938
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C18H18N4O2S/c23-17(13-8-11-4-1-2-5-14(11)21-18(13)24)19-9-12-10-20-22-16(12)15-6-3-7-25-15/h3,6-8,10H,1-2,4-5,9H2,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: FFVRWEFXVXAZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: 2-oxo-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.545356
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3425872
• LogD (pH = 7.4): 1.3396579
• Log P: 1.3426692
• Molar Refractivity: 98.466 cm^3
• Polarizability: 37.47503 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.08
• LOG S: -3.56
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4