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

• ChemBase ID: 481582
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(c2nc(=O)[nH]c3c2cccc3)nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1nc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C14H15N5O/c1-8(2)7-11-16-13(19-18-11)12-9-5-3-4-6-10(9)15-14(20)17-12/h3-6,8H,7H2,1-2H3,(H,15,17,20)(H,16,18,19)
• InChIKey: BJLGZYHUTPKWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]-1H-quinazolin-2-one
• Synonyms: 4-(3-isobutyl-1H-1,2,4-triazol-5-yl)quinazolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3733606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.093893
• LogD (pH = 7.4): 2.7973504
• Log P: 3.0995061
• Molar Refractivity: 77.8699 cm^3
• Polarizability: 28.005077 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.49
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3