N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylthiophene-3-sulfonamide

• ChemBase ID: 530112
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(C(=O)C)CCC3)c(sc(c1)C)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-11-7-16(12(2)24-11)25(22,23)17-9-14-8-15-10-19(13(3)21)5-4-6-20(15)18-14/h7-8,17H,4-6,9-10H2,1-3H3
• InChIKey: ABXNJMTZKQUTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylthiophene-3-sulfonamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylthiophene-3-sulfonamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,5-dimethylthiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0856036
• LogD (pH = 7.4): 1.0842769
• Log P: 1.0856483
• Molar Refractivity: 108.9126 cm^3
• Polarizability: 37.664856 Å^3
• Polar Surface Area: 84.3 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: 0.78
• LOG S: -2.65
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3