1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase ID: 817670
• Molecular Formular: C18H21F3N4O2
• Molecular Mass: 382.3801496
• Monoisotopic Mass: 382.16166059
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)NCC2(CC2)Cn2nccc2)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H21F3N4O2/c1-2-27-15-5-4-13(10-14(15)18(19,20)21)24-16(26)22-11-17(6-7-17)12-25-9-3-8-23-25/h3-5,8-10H,2,6-7,11-12H2,1H3,(H2,22,24,26)
• InChIKey: DWCFVYDXIMXVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC Traditional name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• Synonyms: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9754274
• LogD (pH = 7.4): 2.97556
• Log P: 2.9755619
• Molar Refractivity: 106.4948 cm^3
• Polarizability: 34.894592 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -5.16
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8