5-acetyl-N-(1H-1,3-benzodiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 832728
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12(25)23-7-4-8-24-13(11-23)9-16(22-24)18(26)19-10-17-20-14-5-2-3-6-15(14)21-17/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,26)(H,20,21)
• InChIKey: BERDKPLGKOWRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(1H-1,3-benzodiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1H-1,3-benzodiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20393032
• LogD (pH = 7.4): -0.079992056
• Log P: -0.07810266
• Molar Refractivity: 107.0024 cm^3
• Polarizability: 37.260845 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.63
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3