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

• ChemBase ID: 533418
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C18H22N6O3/c1-12(2)23-6-4-7-24-13(11-23)9-14(21-24)17(25)19-10-16-20-18(27-22-16)15-5-3-8-26-15/h3,5,8-9,12H,4,6-7,10-11H2,1-2H3,(H,19,25)
• InChIKey: ZQAKDLMJXMOJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72839487
• LogD (pH = 7.4): 0.92930037
• Log P: 1.3073151
• Molar Refractivity: 121.2804 cm^3
• Polarizability: 37.353634 Å^3
• Polar Surface Area: 102.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.99
• LOG S: -2.75
• Polar Surface Area: 102.22 Å^2
• Rotatable Bonds: 5