1-cyclohexyl-1-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 682532
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c12n(cnn2)cccc1NC(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Nc1cccn2c1nnc2
• InChI: InChI=1S/C19H22N6O/c26-19(22-17-10-6-12-24-14-21-23-18(17)24)25(16-8-2-1-3-9-16)13-15-7-4-5-11-20-15/h4-7,10-12,14,16H,1-3,8-9,13H2,(H,22,26)
• InChIKey: CZKGPUGJANCZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-cyclohexyl-1-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-cyclohexyl-N-(pyridin-2-ylmethyl)-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5203372
• LogD (pH = 7.4): 1.5378164
• Log P: 1.5381578
• Molar Refractivity: 102.4334 cm^3
• Polarizability: 37.44406 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -1.96
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4