5-methyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-indole

• ChemBase ID: 450286
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1ccc(c2nnn[nH]2)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C16H13N5/c1-10-2-7-15-13(8-10)14(9-17-15)11-3-5-12(6-4-11)16-18-20-21-19-16/h2-9,17H,1H3,(H,18,19,20,21)
• InChIKey: ZXSYYPSSWMNGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-indole
• IUPAC Traditional name: 5-methyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-indole
• Synonyms: 5-methyl-3-[4-(1H-tetrazol-5-yl)phenyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2906938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4227302
• LogD (pH = 7.4): 1.9147292
• Log P: 3.5132146
• Molar Refractivity: 94.6841 cm^3
• Polarizability: 33.690002 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.09
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2