3-(1H-indol-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase ID: 336713
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)CCc2c[nH]c3c2cccc3)ccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H18N6O/c26-18(9-8-15-12-20-17-7-2-1-6-16(15)17)21-11-13-4-3-5-14(10-13)19-22-24-25-23-19/h1-7,10,12,20H,8-9,11H2,(H,21,26)(H,22,23,24,25)
• InChIKey: KUKFVHBSUBACIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.291822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4863498
• LogD (pH = 7.4): 0.97764
• Log P: 2.5760913
• Molar Refractivity: 111.7468 cm^3
• Polarizability: 39.03836 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.89
• LOG S: -3.34
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6