N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 592869
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16(21-8-7-17(2)28-21)9-12-25-10-4-11-26-20(15-25)13-19(24-26)14-23-22(27)18-5-3-6-18/h7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: XKVULGNIQGVDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[3-(5-methyl-2-furyl)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24337503
• LogD (pH = 7.4): 1.5292251
• Log P: 2.3279667
• Molar Refractivity: 121.808 cm^3
• Polarizability: 42.25807 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.76
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7