1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase ID: 705533
• Molecular Formular: C17H22ClN5O3
• Molecular Mass: 379.84128
• Monoisotopic Mass: 379.14111727
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C17H22ClN5O3/c1-25-11-13-8-12(21-22-13)10-19-17(24)20-16-9-14(2-3-15(16)18)23-4-6-26-7-5-23/h2-3,8-9H,4-7,10-11H2,1H3,(H,21,22)(H2,19,20,24)
• InChIKey: AKMBSBVKAXZHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.605003
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5005413
• LogD (pH = 7.4): 1.5005549
• Log P: 1.5005816
• Molar Refractivity: 102.0247 cm^3
• Polarizability: 37.537792 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.85
• LOG S: -2.69
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6