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

• ChemBase ID: 498990
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H27FN4O2/c1-28-20-7-6-15(10-19(20)22)13-25-8-3-9-26-18(14-25)11-17(24-26)12-23-21(27)16-4-2-5-16/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3,(H,23,27)
• InChIKey: HBISDDXZHWOLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.970981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23673461
• LogD (pH = 7.4): 1.8205303
• Log P: 2.1108942
• Molar Refractivity: 116.9654 cm^3
• Polarizability: 40.370815 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6