N-(1H-indol-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 519227
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2cc3c([nH]cc3)cc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H14N6O/c24-17(14-4-2-1-3-13(14)16-20-22-23-21-16)19-10-11-5-6-15-12(9-11)7-8-18-15/h1-9,18H,10H2,(H,19,24)(H,20,21,22,23)
• InChIKey: GXXJUVVGOPJQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9624307
• LogD (pH = 7.4): 0.5489034
• Log P: 2.1513574
• Molar Refractivity: 103.0944 cm^3
• Polarizability: 35.136234 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.01
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4