2-benzyl-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase ID: 564937
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccccc2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c23-19(18-11-17(20-21-18)15-6-9-25-13-15)22-7-8-24-16(12-22)10-14-4-2-1-3-5-14/h1-6,9,11,13,16H,7-8,10,12H2,(H,20,21)
• InChIKey: IKFDLFHIUPEUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC Traditional name: 2-benzyl-4-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]morpholine
• Synonyms: 2-benzyl-4-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1632516
• LogD (pH = 7.4): 3.1572237
• Log P: 3.163342
• Molar Refractivity: 98.477 cm^3
• Polarizability: 38.3485 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -5.5
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4