N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 692265
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1n[nH]c2c1COCC2)C
• InChI: InChI=1S/C16H19N3O2S/c1-19(9-11-4-3-5-12(8-11)22-2)16(20)15-13-10-21-7-6-14(13)17-18-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: VGSKWOUZCJMPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5505295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9208881
• LogD (pH = 7.4): 1.9179428
• Log P: 1.9209278
• Molar Refractivity: 90.4813 cm^3
• Polarizability: 33.548004 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -1.89
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4