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

• ChemBase ID: 399014
• Molecular Formular: C15H20N4O5S
• Molecular Mass: 368.4081
• Monoisotopic Mass: 368.11544076
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2oc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O5S/c1-23-14-5-4-13(24-14)15(20)16-9-11-8-12-10-18(25(2,21)22)6-3-7-19(12)17-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,20)
• InChIKey: DQRSDYNKROBKRE-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)-5-methoxyfuran-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• Synonyms: 5-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.819274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2550287
• LogD (pH = 7.4): -1.2550011
• Log P: -1.2550006
• Molar Refractivity: 100.3231 cm^3
• Polarizability: 34.766933 Å^3
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -2.79
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 4