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

• ChemBase ID: 497433
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2(COC)CCC2)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-24-12-16(5-3-6-16)15(21)17-10-13-9-14-11-19(25(2,22)23)7-4-8-20(14)18-13/h9H,3-8,10-12H2,1-2H3,(H,17,21)
• InChIKey: OTWUFXMCRMCSSO-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-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95833504
• LogD (pH = 7.4): -0.95830745
• Log P: -0.95830685
• Molar Refractivity: 104.5723 cm^3
• Polarizability: 36.923313 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -2.23
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5