N-(1-{4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase ID: 475395
• Molecular Formular: C24H25N5O4S
• Molecular Mass: 479.5514
• Monoisotopic Mass: 479.16272531
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCN(C(=O)c3sccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C24H25N5O4S/c30-22(18-7-12-33-16-18)26-19-14-25-29(15-19)20-5-3-17(4-6-20)23(31)27-8-10-28(11-9-27)24(32)21-2-1-13-34-21/h1-6,13-15,18H,7-12,16H2,(H,26,30)
• InChIKey: NZKNKLWMIKCIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(1-{4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• Synonyms: N-[1-(4-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5681722
• LogD (pH = 7.4): 1.5681574
• Log P: 1.5681814
• Molar Refractivity: 130.0319 cm^3
• Polarizability: 48.40431 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -5.47
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5