N-(1-phenyl-1H-pyrazol-5-yl)-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase ID: 654156
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: n1n(nnc1c1ccccc1)CC(=O)Nc1n(ncc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N7O/c26-17(13-24-22-18(21-23-24)14-7-3-1-4-8-14)20-16-11-12-19-25(16)15-9-5-2-6-10-15/h1-12H,13H2,(H,20,26)
• InChIKey: XODAHNRHLGKTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenyl-1H-pyrazol-5-yl)-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC Traditional name: 2-(5-phenyl-1,2,3,4-tetrazol-2-yl)-N-(2-phenylpyrazol-3-yl)acetamide
• Synonyms: N-(1-phenyl-1H-pyrazol-5-yl)-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.723412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1717846
• LogD (pH = 7.4): 3.1718159
• Log P: 3.1718183
• Molar Refractivity: 120.6131 cm^3
• Polarizability: 37.20963 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.36
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5