3-(5-methyl-1H-pyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 866022
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(nccc1C)CCC(=O)NCc1sccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1cccs1
• InChI: InChI=1S/C12H15N3OS/c1-10-4-6-14-15(10)7-5-12(16)13-9-11-3-2-8-17-11/h2-4,6,8H,5,7,9H2,1H3,(H,13,16)
• InChIKey: GFCPXBOOCHWONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(5-methylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-(5-methyl-1H-pyrazol-1-yl)-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3693668
• LogD (pH = 7.4): 1.3697463
• Log P: 1.3697512
• Molar Refractivity: 79.1165 cm^3
• Polarizability: 25.73644 Å^3
• Polar Surface Area: 46.92 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: 1.56
• LOG S: -3.37
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5