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

• ChemBase ID: 768026
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCn1nnc(c1)C(CCC)C
• Canonical SMILES: CCCC(c1nnn(c1)CCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H21N5O/c1-3-6-12(2)15-11-22(21-20-15)10-9-16-18-14-8-5-4-7-13(14)17(23)19-16/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,18,19,23)
• InChIKey: KXCCILLOZSOLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.994929
• LogD (pH = 7.4): 2.994861
• Log P: 2.996042
• Molar Refractivity: 101.8435 cm^3
• Polarizability: 33.245083 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.87
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6