5-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-1-yl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 725589
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(n2ncc(c2)c2cc(C(OC)C)ccc2)nnn[nH]1
• Canonical SMILES: COC(c1cccc(c1)c1cnn(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C13H14N6O/c1-9(20-2)10-4-3-5-11(6-10)12-7-14-19(8-12)13-15-17-18-16-13/h3-9H,1-2H3,(H,15,16,17,18)
• InChIKey: BDLHBEPJMQVHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-1-yl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[3-(1-methoxyethyl)phenyl]pyrazol-1-yl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-1-yl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.707786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7353942
• LogD (pH = 7.4): 0.58069205
• Log P: 1.9386812
• Molar Refractivity: 77.2757 cm^3
• Polarizability: 28.960724 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.8
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4