methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 352306
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(nn2c(c1)CN(Cc1ccc(S(=O)(=O)NC)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H22N4O4S/c1-18-26(23,24)15-6-4-13(5-7-15)11-20-8-3-9-21-14(12-20)10-16(19-21)17(22)25-2/h4-7,10,18H,3,8-9,11-12H2,1-2H3
• InChIKey: MWCGHDOOFTXJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{4-[(methylamino)sulfonyl]benzyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93098336
• LogD (pH = 7.4): 0.6273318
• Log P: 0.8944458
• Molar Refractivity: 109.5985 cm^3
• Polarizability: 38.25341 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -1.97
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5