5-[3-(furan-2-yl)-3-phenylpropanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 845317
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)CC(c1occc1)c1ccccc1)C2
• Canonical SMILES: N#Cc1cc2n(n1)CCCN(C2)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c22-14-17-12-18-15-24(9-5-10-25(18)23-17)21(26)13-19(20-8-4-11-27-20)16-6-2-1-3-7-16/h1-4,6-8,11-12,19H,5,9-10,13,15H2
• InChIKey: XWMIHRVCZQJAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(furan-2-yl)-3-phenylpropanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(furan-2-yl)-3-phenylpropanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[3-(2-furyl)-3-phenylpropanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3018029
• LogD (pH = 7.4): 2.3018038
• Log P: 2.3018038
• Molar Refractivity: 112.3332 cm^3
• Polarizability: 38.39564 Å^3
• Polar Surface Area: 75.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.21
• Polar Surface Area: 75.06 Å^2
• Rotatable Bonds: 4