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

• ChemBase ID: 490563
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O/c1-15(13-17-9-5-6-11-20-17)21-19(25)18-14-24(23-22-18)12-10-16-7-3-2-4-8-16/h2-9,11,14-15H,10,12-13H2,1H3,(H,21,25)
• InChIKey: HXIXHUOJWJLOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6921115
• LogD (pH = 7.4): 2.7348027
• Log P: 2.7353914
• Molar Refractivity: 107.3408 cm^3
• Polarizability: 36.44092 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -4.95
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7