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

• ChemBase ID: 542585
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-5-19-8-9-20(27-19)15-24-10-4-11-25-18(14-24)12-17(23-25)13-22-21(26)16-6-3-7-16/h8-9,12,16H,2-7,10-11,13-15H2,1H3,(H,22,26)
• InChIKey: HMLOHPMZRXTCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7443075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67510206
• LogD (pH = 7.4): 2.1499026
• Log P: 2.3527625
• Molar Refractivity: 116.9514 cm^3
• Polarizability: 40.491123 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: 1.68
• LOG S: -3.34
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7