3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(difluoromethoxy)-2-methylphenyl]urea

• ChemBase ID: 460045
• Molecular Formular: C17H20F2N4O2
• Molecular Mass: 350.3631064
• Monoisotopic Mass: 350.15543234
• SMILES: c1(C(C2CC2)NC(=O)Nc2c(cc(OC(F)F)cc2)C)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-10-9-12(25-16(18)19)5-6-13(10)21-17(24)22-14(11-3-4-11)15-20-7-8-23(15)2/h5-9,11,14,16H,3-4H2,1-2H3,(H2,21,22,24)
• InChIKey: GBXNOBCZBHHBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(difluoromethoxy)-2-methylphenyl]urea
• IUPAC Traditional name: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-[4-(difluoromethoxy)-2-methylphenyl]urea
• Synonyms: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[4-(difluoromethoxy)-2-methylphenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7729585
• LogD (pH = 7.4): 3.2641406
• Log P: 3.2789743
• Molar Refractivity: 89.4861 cm^3
• Polarizability: 33.122356 Å^3
• Polar Surface Area: 68.18 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: 1.9
• LOG S: -3.38
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6