1-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 748047
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCn2c(=O)[nH]c3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N6O3/c1-2-24-17(21-22-19(24)28)13-7-10-23(11-8-13)16(26)9-12-25-15-6-4-3-5-14(15)20-18(25)27/h3-6,13H,2,7-12H2,1H3,(H,20,27)(H,22,28)
• InChIKey: GLIHXMBYMXVPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.507967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86289227
• LogD (pH = 7.4): 0.86258316
• Log P: 0.86289626
• Molar Refractivity: 104.0594 cm^3
• Polarizability: 38.75191 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.23
• Polar Surface Area: 108.78 Å^2
• Rotatable Bonds: 5