N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3,4-trimethyl-5-sulfamoylbenzamide

• ChemBase ID: 864791
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n[nH]c(c2)COC)C)cc(c1C)C)N
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10-5-12(6-15(11(10)2)25(17,22)23)16(21)20(3)8-13-7-14(9-24-4)19-18-13/h5-7H,8-9H2,1-4H3,(H,18,19)(H2,17,22,23)
• InChIKey: DEHXYUSWNLQFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3,4-trimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3,4-trimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4,5-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.16524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80997235
• LogD (pH = 7.4): 0.8093565
• Log P: 0.81001866
• Molar Refractivity: 96.3925 cm^3
• Polarizability: 36.496723 Å^3
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.46
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 6