N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 843815
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: s1c(C(=O)NCc2cn(nc2)Cc2ccccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c24-20(19-9-8-18(26-19)17-7-4-10-25-17)21-11-16-12-22-23(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,14,17H,4,7,10-11,13H2,(H,21,24)
• InChIKey: YLLSQQWVLYDQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3109627
• LogD (pH = 7.4): 3.3110294
• Log P: 3.3110306
• Molar Refractivity: 113.614 cm^3
• Polarizability: 38.760197 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.85
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6