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

• ChemBase ID: 722212
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12n(nc(c1)CNC(=O)c1c3oc(cc3ccc1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-15-5-3-6-18(19(15)27-13)20(26)21-11-16-10-17-12-23(14(2)25)7-4-8-24(17)22-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: NCXYEKHWRUFXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6167506
• LogD (pH = 7.4): 0.6167786
• Log P: 0.61677897
• Molar Refractivity: 112.6055 cm^3
• Polarizability: 39.076904 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3