N-methyl-5-(oxolan-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 402243
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-23(13-15-12-21-22-19(15)14-6-3-2-4-7-14)20(24)18-10-9-17(26-18)16-8-5-11-25-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,22)
• InChIKey: CYRAMLOGRCHSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(oxolan-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(oxolan-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7195196
• LogD (pH = 7.4): 3.7196317
• Log P: 3.719633
• Molar Refractivity: 103.4463 cm^3
• Polarizability: 40.182755 Å^3
• Polar Surface Area: 58.22 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: 2.5
• LOG S: -4.01
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5