5-methyl-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-indole

• ChemBase ID: 514808
• Molecular Formular: C17H14N4
• Molecular Mass: 274.31986
• Monoisotopic Mass: 274.12184647
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H14N4/c1-12-5-6-17-15(7-12)16(9-18-17)13-3-2-4-14(8-13)21-10-19-20-11-21/h2-11,18H,1H3
• InChIKey: SNEAJWQRGKEISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-indole
• IUPAC Traditional name: 5-methyl-3-[3-(1,2,4-triazol-4-yl)phenyl]-1H-indole
• Synonyms: 5-methyl-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0352316
• LogD (pH = 7.4): 3.0353656
• Log P: 3.0353675
• Molar Refractivity: 95.4865 cm^3
• Polarizability: 34.62015 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.47
• LOG S: -4.16
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2