7-chloro-N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 852123
• Molecular Formular: C17H15ClN4O3S
• Molecular Mass: 390.844
• Monoisotopic Mass: 390.05533904
• SMILES: S1(=O)(=O)CC(NC(=O)c2c3c(nc(c4c[nH]nc4)c2)cc(cc3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)NC1CCS(=O)(=O)C1)c1c[nH]nc1
• InChI: InChI=1S/C17H15ClN4O3S/c18-11-1-2-13-14(17(23)21-12-3-4-26(24,25)9-12)6-15(22-16(13)5-11)10-7-19-20-8-10/h1-2,5-8,12H,3-4,9H2,(H,19,20)(H,21,23)
• InChIKey: AZKMXBYZMLMRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 7-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 7-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-2-(1H-pyrazol-4-yl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.234848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9265486
• LogD (pH = 7.4): 0.9265978
• Log P: 0.9266048
• Molar Refractivity: 97.7618 cm^3
• Polarizability: 40.231693 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.29
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3