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

• ChemBase ID: 618006
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2)C(C)C
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C(C)C)C1CCC1
• InChI: InChI=1S/C16H26N4O3S/c1-12(2)24(22,23)17-10-14-9-15-11-19(7-4-8-20(15)18-14)16(21)13-5-3-6-13/h9,12-13,17H,3-8,10-11H2,1-2H3
• InChIKey: OIQZICWPEFESLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20105232
• LogD (pH = 7.4): 0.20069823
• Log P: 0.20108494
• Molar Refractivity: 102.9604 cm^3
• Polarizability: 36.19093 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.15
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4