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

• ChemBase ID: 534635
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H26N4O3/c1-28-16-22(27)23-13-19-12-20-15-25(8-4-9-26(20)24-19)14-17-5-2-6-18(11-17)21-7-3-10-29-21/h2-3,5-7,10-12H,4,8-9,13-16H2,1H3,(H,23,27)
• InChIKey: ZYRMXOGJHMMZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49873438
• LogD (pH = 7.4): 1.1133077
• Log P: 1.434849
• Molar Refractivity: 122.2661 cm^3
• Polarizability: 43.726574 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.92
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7