N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 481276
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)CSc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1C)C)C)CSc1ccncc1
• InChI: InChI=1S/C14H18N4OS/c1-11-12(8-16-18(11)3)9-17(2)14(19)10-20-13-4-6-15-7-5-13/h4-8H,9-10H2,1-3H3
• InChIKey: QEBNTIGXEZFYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.833681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44056702
• LogD (pH = 7.4): 0.54125214
• Log P: 0.542744
• Molar Refractivity: 93.1735 cm^3
• Polarizability: 30.976673 Å^3
• Polar Surface Area: 51.02 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: 0.2
• LOG S: -2.8
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5