4-ethyl-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 772459
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N4O/c1-2-17-12(15-16-13(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,14H,2,7H2,1H3,(H,16,18)
• InChIKey: IYGQUTPQHXSMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(1H-indol-3-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-(1H-indol-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.506932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9537234
• LogD (pH = 7.4): 1.9534136
• Log P: 1.9537274
• Molar Refractivity: 68.6193 cm^3
• Polarizability: 27.078136 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.14
• LOG S: -2.79
• Polar Surface Area: 66.47 Å^2
• Rotatable Bonds: 3