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

• ChemBase ID: 389864
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2oc(cc2)COC)CCC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O5S/c1-24-11-14-4-5-15(25-14)16(21)17-9-12-8-13-10-19(26(2,22)23)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,17,21)
• InChIKey: OZPHKYUQJSIRLI-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-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-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: 13.684334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3908706
• LogD (pH = 7.4): -1.3908429
• Log P: -1.3908424
• Molar Refractivity: 106.0512 cm^3
• Polarizability: 36.59567 Å^3
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.52
• LOG S: -2.85
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 5