1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 457470
• Molecular Formular: C21H22FN5O2
• Molecular Mass: 395.4300832
• Monoisotopic Mass: 395.17575319
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H22FN5O2/c22-18-5-3-16(4-6-18)13-27-15-20(24-25-27)21(28)26(14-19-2-1-11-29-19)12-17-7-9-23-10-8-17/h3-10,15,19H,1-2,11-14H2
• InChIKey: PZJCAUXZVJHJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3870373
• LogD (pH = 7.4): 2.495018
• Log P: 2.4966376
• Molar Refractivity: 117.3576 cm^3
• Polarizability: 39.867825 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.73
• LOG S: -3.74
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7