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

• ChemBase ID: 492089
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1CC)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-19-20(15(2)28-24-19)21(27)22-13-16-12-18-14-25(10-7-11-26(18)23-16)17-8-5-4-6-9-17/h12,17H,3-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: PMOYONPSSQLZHN-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)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-ethyl-5-methylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36035368
• LogD (pH = 7.4): 1.4128878
• Log P: 2.226483
• Molar Refractivity: 121.1678 cm^3
• Polarizability: 41.17695 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: 2.45
• LOG S: -4.1
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5