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

• ChemBase ID: 436996
• Molecular Formular: C18H32N4O2S
• Molecular Mass: 368.53728
• Monoisotopic Mass: 368.22459728
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H32N4O2S/c1-2-3-12-25(23,24)19-14-16-13-18-15-21(10-7-11-22(18)20-16)17-8-5-4-6-9-17/h13,17,19H,2-12,14-15H2,1H3
• InChIKey: LFTAMOPBXSPNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.928442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6388958
• LogD (pH = 7.4): 1.1330678
• Log P: 1.8472078
• Molar Refractivity: 112.2856 cm^3
• Polarizability: 40.059635 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -2.92
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6