7-chloro-3-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 832391
• Molecular Formular: C13H12ClN5O
• Molecular Mass: 289.72028
• Monoisotopic Mass: 289.07303771
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)Cl)C(c1n(cnn1)C)C
• Canonical SMILES: Clc1ccc2c(c1)ncn(c2=O)C(c1nncn1C)C
• InChI: InChI=1S/C13H12ClN5O/c1-8(12-17-16-7-18(12)2)19-6-15-11-5-9(14)3-4-10(11)13(19)20/h3-8H,1-2H3
• InChIKey: MBISDUVJVBYUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-one
• Synonyms: 7-chloro-3-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0634013
• LogD (pH = 7.4): 1.063618
• Log P: 1.0636207
• Molar Refractivity: 79.1021 cm^3
• Polarizability: 27.90062 Å^3
• Polar Surface Area: 63.38 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: -0.03
• LOG S: -2.6
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 2