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

• ChemBase ID: 758156
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1nocc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1nocc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H25N5O2/c24-18(17-7-10-25-21-17)19-12-14-11-16-13-22(8-4-9-23(16)20-14)15-5-2-1-3-6-15/h7,10-11,15H,1-6,8-9,12-13H2,(H,19,24)
• InChIKey: YCLOTZIULGDZSJ-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)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.139523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.005962
• LogD (pH = 7.4): 0.76726645
• Log P: 1.5808662
• Molar Refractivity: 106.4277 cm^3
• Polarizability: 35.82661 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.37
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4