ethyl 4-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 643843
• Molecular Formular: C17H16N8O2
• Molecular Mass: 364.36134
• Monoisotopic Mass: 364.13962179
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nnn[nH]2)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C17H16N8O2/c1-2-27-17(26)15-12(8-19-22-15)16-14(11-6-4-3-5-7-11)18-10-25(16)9-13-20-23-24-21-13/h3-8,10H,2,9H2,1H3,(H,19,22)(H,20,21,23,24)
• InChIKey: IBWNULRSAFQHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[5-phenyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazol-4-yl]-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-[4-phenyl-1-(1H-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7789993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7037273
• LogD (pH = 7.4): -0.0021150338
• Log P: 0.9792746
• Molar Refractivity: 99.9769 cm^3
• Polarizability: 38.54669 Å^3
• Polar Surface Area: 127.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.19
• LOG S: -2.87
• Polar Surface Area: 127.26 Å^2
• Rotatable Bonds: 7