N-[3-(4-methylbenzenesulfonamido)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 863089
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cn(nc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)21-12-15(11-19-21)17(22)18-9-4-10-20-25(23,24)16-7-5-14(3)6-8-16/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: DEQXAZSMOYRINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4535971
• LogD (pH = 7.4): 1.4532324
• Log P: 1.453614
• Molar Refractivity: 109.1541 cm^3
• Polarizability: 37.611362 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.44
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7