1-[2-({[5-(methoxymethyl)furan-2-yl]methyl}amino)ethyl]-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 497547
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nnn(c1)CCNCc1oc(cc1)COC)C(=O)NCCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CNCCn1nnc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-27-15-18-8-7-17(28-18)13-21-11-12-25-14-19(23-24-25)20(26)22-10-9-16-5-3-2-4-6-16/h2-8,14,21H,9-13,15H2,1H3,(H,22,26)
• InChIKey: SNSFALFDNUZZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[5-(methoxymethyl)furan-2-yl]methyl}amino)ethyl]-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-({[5-(methoxymethyl)furan-2-yl]methyl}amino)ethyl]-N-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-({[5-(methoxymethyl)-2-furyl]methyl}amino)ethyl]-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4258619
• LogD (pH = 7.4): 1.2548927
• Log P: 1.7096252
• Molar Refractivity: 117.4616 cm^3
• Polarizability: 40.19893 Å^3
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.45
• LOG S: -4.1
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 10