N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 401374
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(c(C(=O)N(C/C=C/c2ccccc2)CC)cn[nH]1)n1nnnc1
• Canonical SMILES: CCN(C(=O)c1cn[nH]c1n1cnnn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H17N7O/c1-2-22(10-6-9-13-7-4-3-5-8-13)16(24)14-11-17-19-15(14)23-12-18-20-21-23/h3-9,11-12H,2,10H2,1H3,(H,17,19)/b9-6+
• InChIKey: HKUYYPNJJZXTLJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carboxamide
• Synonyms: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3932629
• LogD (pH = 7.4): 1.3929532
• Log P: 1.3933343
• Molar Refractivity: 94.4852 cm^3
• Polarizability: 33.290714 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.01
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6