5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 679672
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-21-9-2-10-22-14(12-21)11-16(20-22)17(23)19-8-7-13-3-5-15(6-4-13)26(18,24)25/h3-6,11H,2,7-10,12H2,1H3,(H,19,23)(H2,18,24,25)
• InChIKey: NOKXNBIHEDUQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.224022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2995824
• LogD (pH = 7.4): 0.077989794
• Log P: 0.23027034
• Molar Refractivity: 111.4066 cm^3
• Polarizability: 38.49571 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.93
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5