3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 321666
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N8O/c1-4-16-12(2)21-24(13(16)3)9-8-18-17(26)20-14-6-5-7-15(10-14)25-11-19-22-23-25/h5-7,10-11H,4,8-9H2,1-3H3,(H2,18,20,26)
• InChIKey: IBJSCZIUKPIJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[3-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6544801
• LogD (pH = 7.4): 1.656981
• Log P: 1.6570135
• Molar Refractivity: 113.8051 cm^3
• Polarizability: 37.065437 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.62
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6