1-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 767458
• Molecular Formular: C14H16N8O2
• Molecular Mass: 328.32924
• Monoisotopic Mass: 328.13962179
• SMILES: c1(nnn[nH]1)NC(=O)NC(c1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(NC(=O)Nc1nnn[nH]1)C
• InChI: InChI=1S/C14H16N8O2/c1-9(16-14(23)17-13-18-20-21-19-13)10-7-15-22(8-10)11-4-3-5-12(6-11)24-2/h3-9H,1-2H3,(H3,16,17,18,19,20,21,23)
• InChIKey: AKYWCVGUIQSCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-{1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-N'-1H-tetrazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394232
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.46538806
• LogD (pH = 7.4): -0.50096154
• Log P: 0.9757823
• Molar Refractivity: 90.0846 cm^3
• Polarizability: 32.508057 Å^3
• Polar Surface Area: 122.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.23
• LOG S: -3.1
• Polar Surface Area: 122.64 Å^2
• Rotatable Bonds: 5