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

• ChemBase ID: 783317
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H22N4O2/c25-20(21-14-19-23-22-18-10-4-5-11-24(18)19)13-16(17-9-6-12-26-17)15-7-2-1-3-8-15/h1-3,6-9,12,16H,4-5,10-11,13-14H2,(H,21,25)
• InChIKey: NHOVHYKMGKNWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6120598
• LogD (pH = 7.4): 1.612437
• Log P: 1.6124425
• Molar Refractivity: 99.7413 cm^3
• Polarizability: 37.369755 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.72
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6