1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 673819
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12n(cnn2)cccc1NC(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C15H18N6OS/c1-10(2)14-18-11(8-23-14)5-6-16-15(22)19-12-4-3-7-21-9-17-20-13(12)21/h3-4,7-10H,5-6H2,1-2H3,(H2,16,19,22)
• InChIKey: XZRNRGRMIHTBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99389225
• LogD (pH = 7.4): 0.9951745
• Log P: 0.99527603
• Molar Refractivity: 92.2293 cm^3
• Polarizability: 33.13213 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.92
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 5