5-(4-methoxyphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}furan-2-carboxamide

• ChemBase ID: 613762
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H20N4O3/c1-25-14-7-5-13(6-8-14)15-9-10-16(26-15)19(24)20-12-18-22-21-17-4-2-3-11-23(17)18/h5-10H,2-4,11-12H2,1H3,(H,20,24)
• InChIKey: UVNZRTXECATTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}furan-2-carboxamide
• Synonyms: 5-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2540118
• LogD (pH = 7.4): 1.2543895
• Log P: 1.2543943
• Molar Refractivity: 97.8452 cm^3
• Polarizability: 37.35299 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.09
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5