3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase ID: 737917
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C17H21N5O3/c1-4-13-10(2)21-22(11(13)3)8-7-18-16(23)19-12-5-6-14-15(9-12)25-17(24)20-14/h5-6,9H,4,7-8H2,1-3H3,(H,20,24)(H2,18,19,23)
• InChIKey: PEJVDCPIQKUGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC Traditional name: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• Synonyms: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9753971
• LogD (pH = 7.4): 1.9748173
• Log P: 1.97797
• Molar Refractivity: 107.0764 cm^3
• Polarizability: 34.747677 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.81
• LOG S: -4.1
• Polar Surface Area: 104.95 Å^2
• Rotatable Bonds: 5