N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropanesulfonamide

• ChemBase ID: 377786
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: S(=O)(=O)(C1CC1)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C1CC1)C
• InChI: InChI=1S/C15H26N4O2S/c1-12(2)10-18-6-3-7-19-14(11-18)8-13(17-19)9-16-22(20,21)15-4-5-15/h8,12,15-16H,3-7,9-11H2,1-2H3
• InChIKey: YALMWJJUOKLGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropanesulfonamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropanesulfonamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.211947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1779895
• LogD (pH = 7.4): -0.4251496
• Log P: 0.548396
• Molar Refractivity: 98.477 cm^3
• Polarizability: 34.548126 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5