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

• ChemBase ID: 601353
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(c2c(o1)cccc2)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-16-20-8-2-3-9-21(20)29-22(16)15-26-10-5-11-27-19(14-26)12-18(25-27)13-24-23(28)17-6-4-7-17/h2-3,8-9,12,17H,4-7,10-11,13-15H2,1H3,(H,24,28)
• InChIKey: QLNARLWMRYKNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4035679
• LogD (pH = 7.4): 2.1428347
• Log P: 2.7184093
• Molar Refractivity: 124.0456 cm^3
• Polarizability: 44.318928 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.69
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5