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

• ChemBase ID: 410908
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1c(O)cccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccccc1O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-20-10-5-4-9-19(20)21(27)22-14-16-13-18-15-24(11-6-12-25(18)23-16)17-7-2-1-3-8-17/h4-5,9-10,13,17,26H,1-3,6-8,11-12,14-15H2,(H,22,27)
• InChIKey: ZCUBEFDNYFTALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4670925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60436463
• LogD (pH = 7.4): 2.3155549
• Log P: 2.6015983
• Molar Refractivity: 117.3386 cm^3
• Polarizability: 40.40867 Å^3
• Polar Surface Area: 70.39 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: 3.26
• LOG S: -4.09
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4