N-(2-phenylethyl)-1-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 621356
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nnn(c1)CCNCc1cnccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(22-10-8-16-5-2-1-3-6-16)18-15-25(24-23-18)12-11-21-14-17-7-4-9-20-13-17/h1-7,9,13,15,21H,8,10-12,14H2,(H,22,26)
• InChIKey: SVCIVCKPZFUXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-1-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-phenylethyl)-1-{2-[(3-pyridinylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1839756
• LogD (pH = 7.4): 0.48441905
• Log P: 1.6359283
• Molar Refractivity: 111.4692 cm^3
• Polarizability: 38.042828 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -3.92
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 9