4-ethyl-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 440902
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2[nH]c3c(c2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-3-24-17(21-22(2)19(24)26)14-8-6-10-23(12-14)18(25)16-11-13-7-4-5-9-15(13)20-16/h4-5,7,9,11,14,20H,3,6,8,10,12H2,1-2H3
• InChIKey: JNGNSVPKVWEUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-[1-(1H-indol-2-ylcarbonyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9866667
• LogD (pH = 7.4): 1.9866624
• Log P: 1.9866668
• Molar Refractivity: 99.1856 cm^3
• Polarizability: 38.399143 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.17
• LOG S: -2.09
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 3