N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 852426
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1nnc2n1CCCC2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-16(2)15-23(13-8-11-17-9-4-3-5-10-17)20(25)19-22-21-18-12-6-7-14-24(18)19/h3-5,9-10,16H,6-7,12-15H2,1-2H3
• InChIKey: BTERKDVWMVTEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-isobutyl-N-(3-phenylprop-2-yn-1-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0307255
• LogD (pH = 7.4): 3.0307932
• Log P: 3.0307941
• Molar Refractivity: 98.4004 cm^3
• Polarizability: 36.96479 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.15
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6