methyl 5-(diethylsulfamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 859162
• Molecular Formular: C13H22N4O4S
• Molecular Mass: 330.40318
• Monoisotopic Mass: 330.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)CC
• InChI: InChI=1S/C13H22N4O4S/c1-4-15(5-2)22(19,20)16-7-6-8-17-11(10-16)9-12(14-17)13(18)21-3/h9H,4-8,10H2,1-3H3
• InChIKey: OSGQLIROORKPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(diethylsulfamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(diethylsulfamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(diethylamino)sulfonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.59
• LOG S: -2.12
• Polar Surface Area: 84.74 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2328884
• LogD (pH = 7.4): -0.23288737
• Log P: -0.23288736
• Molar Refractivity: 93.8688 cm^3
• Polarizability: 32.51312 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4