7-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 358926
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H22N6O3/c1-3-25-16(21-22-19(25)28)13-5-4-8-24(10-13)17(26)12-6-7-14-15(9-12)20-11-23(2)18(14)27/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,22,28)
• InChIKey: BCGJAWSFACZLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
• Synonyms: 7-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-3-methylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7190485
• LogD (pH = 7.4): 0.7186535
• Log P: 0.7193997
• Molar Refractivity: 105.063 cm^3
• Polarizability: 37.931282 Å^3
• Polar Surface Area: 97.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.02
• LOG S: -1.57
• Polar Surface Area: 105.88 Å^2
• Rotatable Bonds: 3