N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 662180
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H25N3OS/c1-14(2)21-12-17(11-20-21)18(22)19-8-5-9-23-13-16-7-4-6-15(3)10-16/h4,6-7,10-12,14H,5,8-9,13H2,1-3H3,(H,19,22)
• InChIKey: JMODUHALUSFRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-{3-[(3-methylbenzyl)thio]propyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.391146
• LogD (pH = 7.4): 3.3911576
• Log P: 3.391158
• Molar Refractivity: 109.6442 cm^3
• Polarizability: 37.204018 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: 3.36
• LOG S: -4.49
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8