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

• ChemBase ID: 408537
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1n[nH]c(n1)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)Cc1nnn[nH]1
• InChI: InChI=1S/C14H16N6O/c1-19(14(21)10-13-15-17-18-16-13)8-9-20-7-6-11-4-2-3-5-12(11)20/h2-7H,8-10H2,1H3,(H,15,16,17,18)
• InChIKey: XUZHDHZVEAVZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.250315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10787876
• LogD (pH = 7.4): -0.59074813
• Log P: 1.0088973
• Molar Refractivity: 80.7912 cm^3
• Polarizability: 30.600742 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -1.91
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5