N-butyl-N-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 366650
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnc2n1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O2/c1-3-4-11-22(14-15-8-7-9-16(13-15)25-2)19(24)18-21-20-17-10-5-6-12-23(17)18/h7-9,13H,3-6,10-12,14H2,1-2H3
• InChIKey: MMNGYJNGQWJBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-butyl-N-(3-methoxybenzyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4788053
• LogD (pH = 7.4): 2.478874
• Log P: 2.4788747
• Molar Refractivity: 99.3611 cm^3
• Polarizability: 36.91046 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.63
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7