4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}thiomorpholine

• ChemBase ID: 487236
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N1CCSCC1
• InChI: InChI=1S/C16H17N3O4S/c20-16(19-3-5-24-6-4-19)13-7-11(17-18-13)9-21-12-1-2-14-15(8-12)23-10-22-14/h1-2,7-8H,3-6,9-10H2,(H,17,18)
• InChIKey: NJSKQZCHSGAASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• Synonyms: 4-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4324554
• LogD (pH = 7.4): 1.4315884
• Log P: 1.4324678
• Molar Refractivity: 90.3255 cm^3
• Polarizability: 34.323196 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.48
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4