3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea

• ChemBase ID: 492912
• Molecular Formular: C17H23FN4O2
• Molecular Mass: 334.3885232
• Monoisotopic Mass: 334.18050422
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1c(cc(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23FN4O2/c1-5-24-13-6-7-16(15(18)10-13)19-17(23)22(4)9-8-14-11(2)20-21-12(14)3/h6-7,10H,5,8-9H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: VZDKBQOCVJVRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea
• IUPAC Traditional name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(4-ethoxy-2-fluorophenyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.651867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.311458
• LogD (pH = 7.4): 2.3147852
• Log P: 2.3148513
• Molar Refractivity: 93.6155 cm^3
• Polarizability: 34.01208 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.84
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6