1-(benzenesulfonyl)-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrole

• ChemBase ID: 519124
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(n1c(CN2Cc3n(cnc3)CCC2)ccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(n1cccc1CN1CCCn2c(C1)cnc2)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c23-25(24,18-7-2-1-3-8-18)22-11-4-6-16(22)13-20-9-5-10-21-15-19-12-17(21)14-20/h1-4,6-8,11-12,15H,5,9-10,13-14H2
• InChIKey: XSFRTGMISUZLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrole
• IUPAC Traditional name: 1-(benzenesulfonyl)-2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrrole
• Synonyms: 8-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89592266
• LogD (pH = 7.4): 1.4431458
• Log P: 1.4820169
• Molar Refractivity: 97.4953 cm^3
• Polarizability: 38.080746 Å^3
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -1.83
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 3