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

• ChemBase ID: 858559
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)COC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O4/c1-27-13-17-6-7-18(28-17)19(25)21-11-15-10-16-12-23(8-3-9-24(16)22-15)20(26)14-4-2-5-14/h6-7,10,14H,2-5,8-9,11-13H2,1H3,(H,21,25)
• InChIKey: FDBAEHBBWXWMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-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-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33845502
• LogD (pH = 7.4): 0.3384831
• Log P: 0.33848366
• Molar Refractivity: 114.4504 cm^3
• Polarizability: 39.040173 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.59
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6