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

• ChemBase ID: 571162
• Molecular Formular: C12H14ClN5O
• Molecular Mass: 279.72546
• Monoisotopic Mass: 279.08868777
• SMILES: n1n[nH]c(n1)CC(=O)N(Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCN(C(=O)Cc1nnn[nH]1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClN5O/c1-2-18(8-9-3-5-10(13)6-4-9)12(19)7-11-14-16-17-15-11/h3-6H,2,7-8H2,1H3,(H,14,15,16,17)
• InChIKey: XZHHMOYPBLYKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2503076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45328307
• LogD (pH = 7.4): -0.02958155
• Log P: 1.5700641
• Molar Refractivity: 74.885 cm^3
• Polarizability: 27.327946 Å^3
• Polar Surface Area: 74.77 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: 1.27
• LOG S: -2.33
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5