2-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 513714
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C16H16N6O2/c23-15-11-5-1-2-6-12(11)19-14(20-15)16(24)22-7-3-4-10(8-22)13-17-9-18-21-13/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,18,21)(H,19,20,23)
• InChIKey: YDPDGNHZSDXVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7604313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15913157
• LogD (pH = 7.4): -0.29337847
• Log P: -0.15680315
• Molar Refractivity: 90.0543 cm^3
• Polarizability: 32.103252 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.42
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 2