5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 539835
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)c1sc(cc1)C1OCCC1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H18N4O2S/c18-10-12-9-13-11-20(6-2-7-21(13)19-12)17(22)16-5-4-15(24-16)14-3-1-8-23-14/h4-5,9,14H,1-3,6-8,11H2
• InChIKey: OBSTTZFZTIQFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.860615
• LogD (pH = 7.4): 1.8606158
• Log P: 1.860616
• Molar Refractivity: 102.0216 cm^3
• Polarizability: 34.098072 Å^3
• Polar Surface Area: 71.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.61
• Polar Surface Area: 71.15 Å^2
• Rotatable Bonds: 2