1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 531344
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H27N3OS/c1-14(2)17-12-18(22(4)21-17)19(23)20-9-6-10-24-13-16-8-5-7-15(3)11-16/h5,7-8,11-12,14H,6,9-10,13H2,1-4H3,(H,20,23)
• InChIKey: NWQCOBOULVIRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4336195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9125917
• LogD (pH = 7.4): 3.9126675
• Log P: 3.9126685
• Molar Refractivity: 114.1472 cm^3
• Polarizability: 38.96723 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.45
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8