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

• ChemBase ID: 843160
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O2/c1-12-7-8-17(25-2)16(9-12)23-18(21-22-19(23)24)10-13-11-20-15-6-4-3-5-14(13)15/h3-9,11,20H,10H2,1-2H3,(H,22,24)
• InChIKey: JSBQSAFTKURFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.234434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.610554
• LogD (pH = 7.4): 3.6047935
• Log P: 3.6106281
• Molar Refractivity: 95.1527 cm^3
• Polarizability: 37.257565 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -4.86
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4