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

• ChemBase ID: 818259
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cn(nc2)C)CCOC)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1nnn[nH]1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19N7O2/c1-22-10-12(9-17-22)11-23(7-8-25-2)16(24)14-6-4-3-5-13(14)15-18-20-21-19-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,19,20,21)
• InChIKey: MDIDOIRQKVOULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5323805
• LogD (pH = 7.4): -0.9453192
• Log P: 0.657156
• Molar Refractivity: 116.8515 cm^3
• Polarizability: 34.75935 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -2.2
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 7