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

• ChemBase ID: 517939
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1c(OC)cccc1)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: COc1ccccc1S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-13(22)20-8-5-9-21-15(12-20)10-14(19-21)11-18-26(23,24)17-7-4-3-6-16(17)25-2/h3-4,6-7,10,18H,5,8-9,11-12H2,1-2H3
• InChIKey: LMIGZNLIMXXMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14424251
• LogD (pH = 7.4): -0.1464464
• Log P: -0.14418653
• Molar Refractivity: 108.1574 cm^3
• Polarizability: 37.95612 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.35
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4