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

• ChemBase ID: 719169
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCn4c(C3)cc(n4)C#N)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H21N5O3/c1-27-18-7-13-6-14(20(26)22-17(13)9-19(18)28-2)11-24-4-3-5-25-16(12-24)8-15(10-21)23-25/h6-9H,3-5,11-12H2,1-2H3,(H,22,26)
• InChIKey: GEARMMOIRHATAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39629924
• LogD (pH = 7.4): 1.094654
• Log P: 1.3080413
• Molar Refractivity: 117.7037 cm^3
• Polarizability: 39.3736 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -3.45
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4