N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybenzamide

• ChemBase ID: 502238
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12n(nc(c1)CNC(=O)c1cc(O)ccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Oc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24N4O3/c25-18-7-2-6-15(10-18)19(26)21-12-16-11-17-13-23(8-3-9-24(17)22-16)20(27)14-4-1-5-14/h2,6-7,10-11,14,25H,1,3-5,8-9,12-13H2,(H,21,26)
• InChIKey: CGLNWIODPYATPU-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)-3-hydroxybenzamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybenzamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1786605
• LogD (pH = 7.4): 1.1629395
• Log P: 1.1788938
• Molar Refractivity: 112.5958 cm^3
• Polarizability: 38.35461 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.13
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4