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

• ChemBase ID: 558909
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-15-6-2-3-7-16(15)13-24-14-18(22-23-24)19(25)21-10-5-11-26-17-8-4-9-20-12-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,21,25)
• InChIKey: TUMDMDMHPXYJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-methylbenzyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.13477
• LogD (pH = 7.4): 2.2036374
• Log P: 2.2046282
• Molar Refractivity: 109.836 cm^3
• Polarizability: 37.12945 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -4.45
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8