3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase ID: 789876
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2n[nH]c(c2C)C)cc1)N
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-10-11(2)18-19-14(10)7-8-15(20)17-9-12-3-5-13(6-4-12)23(16,21)22/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: NDJLEXLRACWCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217249
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6936365
• LogD (pH = 7.4): 0.69329417
• Log P: 0.69388276
• Molar Refractivity: 88.9105 cm^3
• Polarizability: 34.144543 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -2.96
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6