1-(6-cyanopyridin-3-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea

• ChemBase ID: 736342
• Molecular Formular: C16H17F3N6O
• Molecular Mass: 366.3409896
• Monoisotopic Mass: 366.14159385
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1cnc(C#N)cc1)C)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H17F3N6O/c1-10(9-25-14(16(17,18)19)5-11(2)24-25)7-22-15(26)23-13-4-3-12(6-20)21-8-13/h3-5,8,10H,7,9H2,1-2H3,(H2,22,23,26)
• InChIKey: GOTMTZHVWCOJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyanopyridin-3-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea
• IUPAC Traditional name: 1-(6-cyanopyridin-3-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)urea
• Synonyms: N-(6-cyanopyridin-3-yl)-N'-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8230903
• LogD (pH = 7.4): 1.8234329
• Log P: 1.8234448
• Molar Refractivity: 100.404 cm^3
• Polarizability: 32.205975 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.42
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 6