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

• ChemBase ID: 829242
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H20N6O2/c1-11-7-18-15(9-17-11)16(24)19-8-13-6-14-10-21(12(2)23)4-3-5-22(14)20-13/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,24)
• InChIKey: IAVBKSKDBPKXAW-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)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6600599
• LogD (pH = 7.4): -1.6600307
• Log P: -1.6600301
• Molar Refractivity: 98.5204 cm^3
• Polarizability: 32.971413 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.38
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3