N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylcyclohexane-1-carboxamide

• ChemBase ID: 524343
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2(C)CCCCC2)CCC1)C
• Canonical SMILES: O=C(C1(C)CCCCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-17(7-4-3-5-8-17)16(22)18-12-14-11-15-13-20(25(2,23)24)9-6-10-21(15)19-14/h11H,3-10,12-13H2,1-2H3,(H,18,22)
• InChIKey: UEZSIUAKKDBXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylcyclohexane-1-carboxamide
• Synonyms: 1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56844664
• LogD (pH = 7.4): 0.56847465
• Log P: 0.5684752
• Molar Refractivity: 107.2484 cm^3
• Polarizability: 38.02306 Å^3
• Polar Surface Area: 84.3 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: 0.88
• LOG S: -2.64
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3