1-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-[2-(propan-2-yloxy)ethyl]urea

• ChemBase ID: 750794
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)NCCOC(C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)NCCOC(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-12(2)23-9-8-18-16(22)20-15-6-7-19-21(15)11-13-4-3-5-14(17)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,20,22)
• InChIKey: ZRJBCMFAWXEPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-[2-(propan-2-yloxy)ethyl]urea
• IUPAC Traditional name: 1-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3-(2-isopropoxyethyl)urea
• Synonyms: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-N'-(2-isopropoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6731024
• LogD (pH = 7.4): 2.6731617
• Log P: 2.673163
• Molar Refractivity: 102.2794 cm^3
• Polarizability: 34.46337 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.07
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7