1-[(2-methylphenyl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 554315
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-14-6-3-4-8-17(14)12-24-13-18(22-23-24)19(25)21-15(2)10-16-7-5-9-20-11-16/h3-9,11,13,15H,10,12H2,1-2H3,(H,21,25)
• InChIKey: INNOSLMNPDSPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-methylbenzyl)-N-[1-methyl-2-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8397799
• LogD (pH = 7.4): 2.929014
• Log P: 2.9303281
• Molar Refractivity: 108.2048 cm^3
• Polarizability: 36.438965 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -4.28
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6