3-{1-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase ID: 585200
• Molecular Formular: C19H14N6O
• Molecular Mass: 342.35406
• Monoisotopic Mass: 342.1229091
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCn1nnc(c1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H14N6O/c20-11-13-4-3-5-14(10-13)17-12-25(24-23-17)9-8-18-21-16-7-2-1-6-15(16)19(26)22-18/h1-7,10,12H,8-9H2,(H,21,22,26)
• InChIKey: CAMUGNKGLSLQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,2,3-triazol-4-yl}benzonitrile
• Synonyms: 3-{1-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6201167
• LogD (pH = 7.4): 2.6200008
• Log P: 2.621184
• Molar Refractivity: 109.3344 cm^3
• Polarizability: 36.890488 Å^3
• Polar Surface Area: 95.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 100.25 Å^2
• Rotatable Bonds: 4