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

• ChemBase ID: 470970
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c12n(cnn2)cccc1NC(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C17H20N6OS/c24-17(20-15-6-2-8-23-12-18-21-16(15)23)19-13-4-1-7-22(10-13)11-14-5-3-9-25-14/h2-3,5-6,8-9,12-13H,1,4,7,10-11H2,(H2,19,20,24)
• InChIKey: IHCCMGAIUHFZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.075163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.379962
• LogD (pH = 7.4): 0.3793381
• Log P: 1.0485022
• Molar Refractivity: 101.3218 cm^3
• Polarizability: 36.703346 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.98
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4