N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase ID: 538318
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)Cn1cncc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cn1cncc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c25-17(12-22-8-5-19-13-22)20-10-15-9-16-11-23(6-2-7-24(16)21-15)18(26)14-3-1-4-14/h5,8-9,13-14H,1-4,6-7,10-12H2,(H,20,25)
• InChIKey: RXHIJUVTSLVOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1157813
• LogD (pH = 7.4): -0.65131944
• Log P: -0.5919344
• Molar Refractivity: 107.2948 cm^3
• Polarizability: 36.639957 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.43
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5