N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide

• ChemBase ID: 628356
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H23N5O3S/c1-4-21-12(3)16(11(2)20-21)19-15(22)10-18-9-13-5-7-14(8-6-13)25(17,23)24/h5-8,18H,4,9-10H2,1-3H3,(H,19,22)(H2,17,23,24)
• InChIKey: KFLBVHIMLRVGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• Synonyms: 2-{[4-(aminosulfonyl)benzyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193433
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.095242
• LogD (pH = 7.4): -0.3842608
• Log P: 0.16551013
• Molar Refractivity: 109.219 cm^3
• Polarizability: 37.418232 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.08
• LOG S: -2.26
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7