4-ethyl-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 418593
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2c[nH]c3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(22-23(2)20(25)27)14-7-6-10-24(13-14)18(26)11-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21H,3,6-7,10-11,13H2,1-2H3
• InChIKey: MEVWCGHTOUIIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0468311
• LogD (pH = 7.4): 2.0468311
• Log P: 2.0468311
• Molar Refractivity: 103.3595 cm^3
• Polarizability: 40.446484 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.2
• LOG S: -3.36
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4