1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 825391
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H18N6O2/c1-4-21-10(3)14(9(2)18-21)17-15(22)16-8-11-5-6-12-13(7-11)20-23-19-12/h5-7H,4,8H2,1-3H3,(H2,16,17,22)
• InChIKey: FOQPAWLDMKFTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2904938
• LogD (pH = 7.4): 1.2911313
• Log P: 1.291182
• Molar Refractivity: 98.577 cm^3
• Polarizability: 32.534508 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.37
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 4