[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl](ethyl)methylamine

• ChemBase ID: 684501
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C1CCCCC1)CCC2)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C17H31N5O2S/c1-3-20(2)25(23,24)18-13-15-12-17-14-21(10-7-11-22(17)19-15)16-8-5-4-6-9-16/h12,16,18H,3-11,13-14H2,1-2H3
• InChIKey: CUQIOCXOWRDJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.258748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.767038
• LogD (pH = 7.4): 0.005606707
• Log P: 0.81944054
• Molar Refractivity: 111.6049 cm^3
• Polarizability: 39.75053 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.83
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4