N,5-diethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 773628
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC)cc(sc1)CC
• Canonical SMILES: CCN(C(=O)c1csc(c1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C14H19N3OS/c1-4-13-6-12(10-19-13)14(18)17(5-2)9-11-7-15-16(3)8-11/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: BDJIZUQESHQDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-diethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: N,5-diethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-3-carboxamide
• Synonyms: N,5-diethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.6511705
• LogD (pH = 7.4): 2.65125
• Log P: 2.6512508
• Molar Refractivity: 89.8805 cm^3
• Polarizability: 29.124678 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -2.76
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0