5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 539932
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C#N)CCC2)scc2c1CCCC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H18N4OS/c18-9-13-8-14-10-20(6-3-7-21(14)19-13)17(22)16-15-5-2-1-4-12(15)11-23-16/h8,11H,1-7,10H2
• InChIKey: YWGNWQJWTRULEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 2.8390884
• LogD (pH = 7.4): 2.8390894
• Log P: 2.8390894
• Molar Refractivity: 100.9414 cm^3
• Polarizability: 33.21057 Å^3
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.89
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 1