2-methyl-6-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 362345
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n12c(=O)n(nc1CCC(c1nc(nn1CCC)c1oc(cc1)C)C2)C
• Canonical SMILES: CCCn1nc(nc1C1CCc2n(C1)c(=O)n(n2)C)c1ccc(o1)C
• InChI: InChI=1S/C17H22N6O2/c1-4-9-23-16(18-15(20-23)13-7-5-11(2)25-13)12-6-8-14-19-21(3)17(24)22(14)10-12/h5,7,12H,4,6,8-10H2,1-3H3
• InChIKey: OLRRHWFRNPQRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-methyl-6-[5-(5-methylfuran-2-yl)-2-propyl-1,2,4-triazol-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-methyl-6-[3-(5-methyl-2-furyl)-1-propyl-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0964553
• LogD (pH = 7.4): 3.0964575
• Log P: 3.0964575
• Molar Refractivity: 114.698 cm^3
• Polarizability: 35.16266 Å^3
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -3.02
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 4