N-(oxolan-2-ylmethyl)-1-phenyl-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 547434
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H21N5O2/c26-20(19-13-22-23-25(19)17-8-2-1-3-9-17)24(15-18-10-6-12-27-18)14-16-7-4-5-11-21-16/h1-5,7-9,11,13,18H,6,10,12,14-15H2
• InChIKey: OVDIFXBBXPJSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-1-phenyl-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8853723
• LogD (pH = 7.4): 1.9028163
• Log P: 1.9030436
• Molar Refractivity: 101.7142 cm^3
• Polarizability: 39.073944 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -2.29
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6