3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase ID: 738338
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: n1n(cc(c1)CNC(=O)Nc1cc(OCC(=O)N2CCOCC2)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Nc1cccc(c1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N5O4/c1-2-24-13-15(12-21-24)11-20-19(26)22-16-4-3-5-17(10-16)28-14-18(25)23-6-8-27-9-7-23/h3-5,10,12-13H,2,6-9,11,14H2,1H3,(H2,20,22,26)
• InChIKey: PSNBEEYEQQZFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC Traditional name: 3-[(1-ethylpyrazol-4-yl)methyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.124854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3523735
• LogD (pH = 7.4): 0.3524472
• Log P: 0.35244894
• Molar Refractivity: 115.9969 cm^3
• Polarizability: 39.305813 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.43
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7