N,N-dimethyl-2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 645761
• Molecular Formular: C15H28N6O3S
• Molecular Mass: 372.48622
• Monoisotopic Mass: 372.19435979
• SMILES: S(=O)(=O)(N(C(C)C)C)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: CC(N(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C)C
• InChI: InChI=1S/C15H28N6O3S/c1-12(2)19(5)25(23,24)16-10-13-9-14-11-20(15(22)18(3)4)7-6-8-21(14)17-13/h9,12,16H,6-8,10-11H2,1-5H3
• InChIKey: ZMSCNIFFIWGLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({[isopropyl(methyl)sulfamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-[({[isopropyl(methyl)amino]sulfonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.10505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.222591
• LogD (pH = 7.4): -1.2233125
• Log P: -1.2225541
• Molar Refractivity: 107.7508 cm^3
• Polarizability: 37.759182 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.7
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 3