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

• ChemBase ID: 672425
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cnoc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-14-18(12-21-26-14)19(25)20-11-15-10-17-13-23(8-5-9-24(17)22-15)16-6-3-2-4-7-16/h10,12,16H,2-9,11,13H2,1H3,(H,20,25)
• InChIKey: VPVHZZPYCIINSZ-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)-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)-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]-5-methylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1922532
• LogD (pH = 7.4): 0.58098173
• Log P: 1.3945771
• Molar Refractivity: 111.9494 cm^3
• Polarizability: 37.58282 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: 1.46
• LOG S: -3.05
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4