N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 436864
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1oc(cc1)CSc1ncccn1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C(C)C)C)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C20H25N5O2S/c1-13(2)25-15(4)17(14(3)23-25)11-24(5)19(26)18-8-7-16(27-18)12-28-20-21-9-6-10-22-20/h6-10,13H,11-12H2,1-5H3
• InChIKey: IJFFCURUHNYROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3545308
• LogD (pH = 7.4): 2.3563905
• Log P: 2.356414
• Molar Refractivity: 123.8078 cm^3
• Polarizability: 41.825535 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -3.54
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 7