N-[2-(1H-indol-3-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 438439
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCc2c[nH]c3c2cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N6O/c25-18(15-7-2-1-6-14(15)17-21-23-24-22-17)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-8,11,20H,9-10H2,(H,19,25)(H,21,22,23,24)
• InChIKey: GVXZTLGMDNPYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.13424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2511678
• LogD (pH = 7.4): 0.83756727
• Log P: 2.4400187
• Molar Refractivity: 107.8494 cm^3
• Polarizability: 36.98269 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -4.71
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5