N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 517771
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-19-23-15(2)20(28-19)21(27)22-13-16-12-18-14-25(10-7-11-26(18)24-16)17-8-5-4-6-9-17/h12,17H,3-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: XGQPWSKVGVEUQM-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-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93949676
• LogD (pH = 7.4): 0.833739
• Log P: 1.6473337
• Molar Refractivity: 119.6037 cm^3
• Polarizability: 41.180084 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.28
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5