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

• ChemBase ID: 751665
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C1CCCCC1)CCC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C16H29N5O2S/c1-19(2)24(22,23)17-12-14-11-16-13-20(9-6-10-21(16)18-14)15-7-4-3-5-8-15/h11,15,17H,3-10,12-13H2,1-2H3
• InChIKey: JZEHRZKPCYKHIL-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]dimethylamine
• IUPAC Traditional name: [({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl]dimethylamine
• Synonyms: N'-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.433759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1238937
• LogD (pH = 7.4): -0.35105684
• Log P: 0.46263257
• Molar Refractivity: 106.8563 cm^3
• Polarizability: 37.91351 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -1.28
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3