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

• ChemBase ID: 375447
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-22(13-15-12-21-23(14-15)16-6-3-2-4-7-16)20(24)19-10-9-18(26-19)17-8-5-11-25-17/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3
• InChIKey: DMPDLEAARFQPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4681606
• LogD (pH = 7.4): 3.4681916
• Log P: 3.4681919
• Molar Refractivity: 103.3564 cm^3
• Polarizability: 39.50712 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.92
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5