5-chloro-2-methoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide

• ChemBase ID: 648793
• Molecular Formular: C15H19ClN4O3S
• Molecular Mass: 370.85436
• Monoisotopic Mass: 370.08663917
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nn2c(c1)CNCCC2)Cl
• InChI: InChI=1S/C15H19ClN4O3S/c1-23-14-4-3-11(16)7-15(14)24(21,22)18-9-12-8-13-10-17-5-2-6-20(13)19-12/h3-4,7-8,17-18H,2,5-6,9-10H2,1H3
• InChIKey: RTSLGKVONVWISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.096578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0246983
• LogD (pH = 7.4): -0.39947933
• Log P: 0.41982955
• Molar Refractivity: 103.3963 cm^3
• Polarizability: 36.389484 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -1.92
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4