3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 752711
• Molecular Formular: C16H18F3N7O
• Molecular Mass: 381.3556296
• Monoisotopic Mass: 381.15249289
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1c2n(cnn2)ccc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C16H18F3N7O/c1-10(8-26-13(16(17,18)19)6-11(2)24-26)7-20-15(27)22-12-4-3-5-25-9-21-23-14(12)25/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22,27)
• InChIKey: ABQWVJCJFXXFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.624471
• LogD (pH = 7.4): 0.6249317
• Log P: 0.62502265
• Molar Refractivity: 107.3059 cm^3
• Polarizability: 33.38216 Å^3
• Polar Surface Area: 89.14 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: 1.83
• LOG S: -3.54
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 6