1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 505521
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(c(=O)n(nc1C1CNCCC1)CC(=O)N1c2c(CC1)cccc2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CCc2c1cccc2)C1CCCNC1
• InChI: InChI=1S/C19H25N5O2/c1-2-22-18(15-7-5-10-20-12-15)21-24(19(22)26)13-17(25)23-11-9-14-6-3-4-8-16(14)23/h3-4,6,8,15,20H,2,5,7,9-13H2,1H3
• InChIKey: IBRSPCHVVUKKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.526026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8155885
• LogD (pH = 7.4): -0.56444556
• Log P: 1.3200268
• Molar Refractivity: 98.7726 cm^3
• Polarizability: 37.885685 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.18
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4