3-(1H-indol-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 757617
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1(ncnc1)c1c(CNC(=O)CCc2c[nH]c3c2cccc3)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5O/c26-20(10-9-15-11-22-18-7-3-2-6-17(15)18)23-12-16-5-1-4-8-19(16)25-14-21-13-24-25/h1-8,11,13-14,22H,9-10,12H2,(H,23,26)
• InChIKey: GVAOFPBCRLXNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4078865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.694733
• LogD (pH = 7.4): 2.694829
• Log P: 2.6948302
• Molar Refractivity: 101.9204 cm^3
• Polarizability: 39.918983 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.93
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6