N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase ID: 770657
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H20N4O4S/c21-25(22,14-2-3-15-16(9-14)24-7-6-23-15)18-10-12-8-13-11-17-4-1-5-20(13)19-12/h2-3,8-9,17-18H,1,4-7,10-11H2
• InChIKey: WPXGOTZWWXKVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC Traditional name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• Synonyms: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.967764
• LogD (pH = 7.4): -1.3390095
• Log P: -0.2598161
• Molar Refractivity: 103.0857 cm^3
• Polarizability: 36.301254 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -1.65
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 3