2-(1H-pyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 532538
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)c1cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1c[nH]nc1)N1CCCCC1c1nccs1
• InChI: InChI=1S/C21H19N5OS/c27-21(26-9-4-3-7-19(26)20-22-8-10-28-20)16-11-18(14-12-23-24-13-14)25-17-6-2-1-5-15(16)17/h1-2,5-6,8,10-13,19H,3-4,7,9H2,(H,23,24)
• InChIKey: QLMOEFAZYSTJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)-4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2-(1H-pyrazol-4-yl)-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2846577
• LogD (pH = 7.4): 3.284898
• Log P: 3.2849073
• Molar Refractivity: 108.338 cm^3
• Polarizability: 43.39646 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.57
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3