2-{3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 489112
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1(c(nc(n1)C)Cc1c([nH]c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H16N4O2/c1-9-12(11-5-3-4-6-13(11)16-9)7-14-17-10(2)18-19(14)8-15(20)21/h3-6,16H,7-8H2,1-2H3,(H,20,21)
• InChIKey: NFKCWGWSJNENPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.935604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40996605
• LogD (pH = 7.4): -1.2317847
• Log P: 1.8689811
• Molar Refractivity: 90.2433 cm^3
• Polarizability: 30.525097 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.16
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4