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

• ChemBase ID: 696015
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CCC2)CCC)c1ccc(cc1)C
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-3-9-21-10-4-11-22-17(14-21)12-16(20-22)13-19-25(23,24)18-7-5-15(2)6-8-18/h5-8,12,19H,3-4,9-11,13-14H2,1-2H3
• InChIKey: LDDRTOLMPMPPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.390991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75235045
• LogD (pH = 7.4): 0.98495847
• Log P: 2.0275733
• Molar Refractivity: 111.7368 cm^3
• Polarizability: 39.212994 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: 2.18
• LOG S: -2.7
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5