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

• ChemBase ID: 834710
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H15N5OS/c1-10-16-12(9-21-10)6-14(20)18-3-2-4-19-13(8-18)5-11(7-15)17-19/h5,9H,2-4,6,8H2,1H3
• InChIKey: CNXNXRSHYICELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.62046885
• LogD (pH = 7.4): 0.62180996
• Log P: 0.62182707
• Molar Refractivity: 89.8978 cm^3
• Polarizability: 29.695183 Å^3
• Polar Surface Area: 74.81 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: 1.18
• LOG S: -2.67
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 2