4-[5-(butane-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 506568
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: c1(nn2c(c1)CN(S(=O)(=O)CCCC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CCCCS(=O)(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O4S/c1-2-3-11-25(22,23)19-5-4-6-20-14(13-19)12-15(17-20)16(21)18-7-9-24-10-8-18/h12H,2-11,13H2,1H3
• InChIKey: VAOQVKYBLBDGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(butane-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(butane-1-sulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(butylsulfonyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18569866
• LogD (pH = 7.4): -0.18569776
• Log P: -0.18569776
• Molar Refractivity: 105.7219 cm^3
• Polarizability: 36.72905 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -3.14
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4