5-chloro-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 557191
• Molecular Formular: C13H12ClN5O
• Molecular Mass: 289.72028
• Monoisotopic Mass: 289.07303771
• SMILES: c1(=O)n(cnc2c1c(Cl)ccc2)C(Cn1ncnc1)C
• Canonical SMILES: Clc1cccc2c1c(=O)n(cn2)C(Cn1cncn1)C
• InChI: InChI=1S/C13H12ClN5O/c1-9(5-18-7-15-6-17-18)19-8-16-11-4-2-3-10(14)12(11)13(19)20/h2-4,6-9H,5H2,1H3
• InChIKey: WZTJXVQXPBVKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 5-chloro-3-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5115224
• LogD (pH = 7.4): 1.5120916
• Log P: 1.5120988
• Molar Refractivity: 89.1862 cm^3
• Polarizability: 27.983322 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.37
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3