4-[5-(3-methylfuran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 575560
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cco1)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1occc1C)N1CCOCC1
• InChI: InChI=1S/C18H22N4O4/c1-13-3-8-26-16(13)18(24)21-4-2-5-22-14(12-21)11-15(19-22)17(23)20-6-9-25-10-7-20/h3,8,11H,2,4-7,9-10,12H2,1H3
• InChIKey: AFOWEVAGGDIGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-methylfuran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(3-methylfuran-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(3-methyl-2-furoyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27101675
• LogD (pH = 7.4): 0.27101767
• Log P: 0.27101767
• Molar Refractivity: 106.2261 cm^3
• Polarizability: 35.118206 Å^3
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -3.06
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 2