1-(2,3-dihydro-1H-indol-1-yl)-2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 549446
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)N2c3c(CC2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H25N5O3/c1-3-24-17(21-22(2)20(24)28)15-8-6-11-23(13-15)18(26)19(27)25-12-10-14-7-4-5-9-16(14)25/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
• InChIKey: DGBIXAUUWRUUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 5-{1-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.41158
• LogD (pH = 7.4): 1.41158
• Log P: 1.41158
• Molar Refractivity: 104.0488 cm^3
• Polarizability: 39.441456 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.0
• LOG S: -2.45
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3