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

• ChemBase ID: 424411
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CCc2ncccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)CCc1ccccn1
• InChI: InChI=1S/C16H16N6O/c1-22(11-9-12-6-4-5-10-17-12)16(23)14-8-3-2-7-13(14)15-18-20-21-19-15/h2-8,10H,9,11H2,1H3,(H,18,19,20,21)
• InChIKey: AHCRYDMFRHYPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.380957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17884554
• LogD (pH = 7.4): -0.22548935
• Log P: 0.67896837
• Molar Refractivity: 98.9249 cm^3
• Polarizability: 32.72287 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -1.47
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5