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

• ChemBase ID: 757383
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)C(C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1noc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)16-9-15(21-27-16)17(25)19-10-13-8-14-11-23(18(26)22(3)4)6-5-7-24(14)20-13/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,25)
• InChIKey: GNOYYPAYMYGVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: 2-({[(5-isopropylisoxazol-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.219643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20932467
• LogD (pH = 7.4): 0.20934695
• Log P: 0.20935313
• Molar Refractivity: 112.3001 cm^3
• Polarizability: 37.43836 Å^3
• Polar Surface Area: 96.5 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: 0.04
• LOG S: -3.27
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4