N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 770019
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(c(nn(c1)C)C)CNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C13H17N3O2S/c1-9-10(7-16(2)15-9)6-14-13(17)12-5-4-11(18-12)8-19-3/h4-5,7H,6,8H2,1-3H3,(H,14,17)
• InChIKey: DTTUMPMYJKUKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.796762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0259266
• LogD (pH = 7.4): 1.0266256
• Log P: 1.0266347
• Molar Refractivity: 88.0585 cm^3
• Polarizability: 28.569239 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -4.62
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4