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

• ChemBase ID: 590801
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c(nnc1)Cc1c[nH]c2c1cccc2)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C19H18N4O2/c1-24-14-7-8-18(25-2)17(10-14)23-12-21-22-19(23)9-13-11-20-16-6-4-3-5-15(13)16/h3-8,10-12,20H,9H2,1-2H3
• InChIKey: RFYKBJODQWWWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.516511
• LogD (pH = 7.4): 2.5167792
• Log P: 2.5167828
• Molar Refractivity: 107.3981 cm^3
• Polarizability: 38.148266 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.34
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5