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

• ChemBase ID: 577150
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(NC(=O)c2c(c3nnn[nH]3)cccc2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C16H19N7O/c1-3-4-9-23-15(11(2)10-17-23)18-16(24)13-8-6-5-7-12(13)14-19-21-22-20-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,24)(H,19,20,21,22)
• InChIKey: VHKFWWNHBVGRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.23
• Polar Surface Area: 101.38 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.1275787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5071789
• LogD (pH = 7.4): 1.0975652
• Log P: 2.7001622
• Molar Refractivity: 116.0252 cm^3
• Polarizability: 34.15058 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6