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

• ChemBase ID: 382698
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C(C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)15-11-17(27-21-15)19(26)23-8-5-9-24-14(12-23)10-16(20-24)18(25)22-6-3-4-7-22/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: CFUWRLFNSYFZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-isopropyl-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-4,5-dihydro-1,2-oxazole
• Synonyms: 5-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332514
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0534083
• LogD (pH = 7.4): 1.0563055
• Log P: 1.0563426
• Molar Refractivity: 111.6167 cm^3
• Polarizability: 38.104874 Å^3
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.68
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 3