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

• ChemBase ID: 467592
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H16ClN3O2S/c19-14-3-1-12(2-4-14)17-10-22(6-7-24-17)18(23)16-9-15(20-21-16)13-5-8-25-11-13/h1-5,8-9,11,17H,6-7,10H2,(H,20,21)
• InChIKey: NMMWFDXVAVNUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.478635
• LogD (pH = 7.4): 3.4726028
• Log P: 3.4787254
• Molar Refractivity: 98.5268 cm^3
• Polarizability: 38.381702 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3