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

• ChemBase ID: 821063
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-16(27-18-10-5-11-21-14-18)13-22-20(26)19-15-25(24-23-19)12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11,14-16H,6,9,12-13H2,1H3,(H,22,26)
• InChIKey: ZPNAHWUPCQCBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.71323
• LogD (pH = 7.4): 2.7800913
• Log P: 2.7810519
• Molar Refractivity: 113.7042 cm^3
• Polarizability: 38.970318 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -5.35
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9