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

• ChemBase ID: 510225
• Molecular Formular: C11H18N8O
• Molecular Mass: 278.31362
• Monoisotopic Mass: 278.16035724
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NC(c1nnn[nH]1)C)C
• InChI: InChI=1S/C11H18N8O/c1-5-8-6(2)16-19(4)10(8)13-11(20)12-7(3)9-14-17-18-15-9/h7H,5H2,1-4H3,(H2,12,13,20)(H,14,15,17,18)
• InChIKey: SMZHVXLODWXENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.047737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9104366
• LogD (pH = 7.4): -1.2743664
• Log P: 0.16862202
• Molar Refractivity: 87.5789 cm^3
• Polarizability: 26.896774 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.54
• LOG S: -1.69
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 4