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

• ChemBase ID: 509454
• Molecular Formular: C19H18N4
• Molecular Mass: 302.37302
• Monoisotopic Mass: 302.1531466
• SMILES: n1(c(nnc1)Cc1c[nH]c2c1cccc2)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1Cc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H18N4/c1-14(15-7-3-2-4-8-15)23-13-21-22-19(23)11-16-12-20-18-10-6-5-9-17(16)18/h2-10,12-14,20H,11H2,1H3
• InChIKey: OFPHIHSWCQIMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3147252
• LogD (pH = 7.4): 3.3152087
• Log P: 3.3152149
• Molar Refractivity: 93.4062 cm^3
• Polarizability: 36.077908 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.46
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4