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

• ChemBase ID: 711483
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(C1CC1)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C1CC1)C1CCC1
• InChI: InChI=1S/C16H24N4O3S/c21-16(12-3-1-4-12)19-7-2-8-20-14(11-19)9-13(18-20)10-17-24(22,23)15-5-6-15/h9,12,15,17H,1-8,10-11H2
• InChIKey: BGJOGKUDRGPPRY-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)cyclopropanesulfonamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropanesulfonamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.202002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.106768906
• LogD (pH = 7.4): -0.10734036
• Log P: -0.1067335
• Molar Refractivity: 101.0042 cm^3
• Polarizability: 35.476334 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: -0.44
• LOG S: -2.7
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4