3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 676333
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(c2n(c3cc(S(=O)(=O)N)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H18N6O2S/c17-25(23,24)14-4-1-3-12(9-14)21-8-6-19-16(21)15-10-13-11-18-5-2-7-22(13)20-15/h1,3-4,6,8-10,18H,2,5,7,11H2,(H2,17,23,24)
• InChIKey: GPZIENBVVOXJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.244771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4895542
• LogD (pH = 7.4): -0.899266
• Log P: 0.34647796
• Molar Refractivity: 125.8192 cm^3
• Polarizability: 37.8577 Å^3
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -1.95
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 3