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

• ChemBase ID: 509455
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2CCCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)19-8-5-9-20-15(12-19)10-14(18-20)11-17-16(21)13-6-3-2-4-7-13/h10,13H,2-9,11-12H2,1H3,(H,17,21)
• InChIKey: KWVJFAGLYVPHFL-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)cyclohexanecarboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclohexanecarboxamide
• Synonyms: 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: 13.899655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.01243257
• LogD (pH = 7.4): 0.012460379
• Log P: 0.012460857
• Molar Refractivity: 102.7474 cm^3
• Polarizability: 36.19092 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: 0.34
• LOG S: -3.38
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3