3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 332027
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H25N5O3/c1-3-24-17(21-22-19(24)27)12-7-9-23(10-8-12)18(26)15-11(2)20-13-5-4-6-14(25)16(13)15/h12,20H,3-10H2,1-2H3,(H,22,27)
• InChIKey: LRHLYQKGIMXSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• Synonyms: 3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.492533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.939734
• LogD (pH = 7.4): 0.9394144
• Log P: 0.93973815
• Molar Refractivity: 101.6876 cm^3
• Polarizability: 37.587883 Å^3
• Polar Surface Area: 97.87 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: 0.87
• LOG S: -2.65
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3