5-(oxolan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase ID: 783299
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: s1c(C(=O)NCc2cc(n3nccc3)ccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N3O2S/c23-19(18-8-7-17(25-18)16-6-2-11-24-16)20-13-14-4-1-5-15(12-14)22-10-3-9-21-22/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,20,23)
• InChIKey: MNLFIMJLVPXIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2444587
• LogD (pH = 7.4): 3.244515
• Log P: 3.244516
• Molar Refractivity: 98.4597 cm^3
• Polarizability: 37.66697 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.04
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5