methyl 5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 475905
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H20N4O4/c1-10(2)14-8-12(18-24-14)15(21)19-5-4-6-20-11(9-19)7-13(17-20)16(22)23-3/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: PEGHTPIULCLITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(5-isopropyl-1,2-oxazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(5-isopropylisoxazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2587867
• LogD (pH = 7.4): 1.2587869
• Log P: 1.2587869
• Molar Refractivity: 98.0883 cm^3
• Polarizability: 32.19582 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.62
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4