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

• ChemBase ID: 744472
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C16H18N6O2/c1-21-5-2-6-22-12(10-21)8-15(18-22)16(23)17-9-11-3-4-13-14(7-11)20-24-19-13/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,17,23)
• InChIKey: DYVMEIILJMSELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8441581
• LogD (pH = 7.4): 0.53391516
• Log P: 0.68560106
• Molar Refractivity: 100.5705 cm^3
• Polarizability: 33.991047 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.38
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3