N-[(4-fluorophenyl)methyl]-1-(2-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 443231
• Molecular Formular: C20H22FN5O3
• Molecular Mass: 399.4187832
• Monoisotopic Mass: 399.17066781
• SMILES: c1(nnn(c1)CCNCc1c(c(OC)ccc1)O)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1O)CNCCn1nnc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O3/c1-29-18-4-2-3-15(19(18)27)12-22-9-10-26-13-17(24-25-26)20(28)23-11-14-5-7-16(21)8-6-14/h2-8,13,22,27H,9-12H2,1H3,(H,23,28)
• InChIKey: QVJSBYREYFCWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-(2-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-(2-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4-fluorobenzyl)-1-{2-[(2-hydroxy-3-methoxybenzyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.682003
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8603318
• LogD (pH = 7.4): 0.46081698
• Log P: 1.5347097
• Molar Refractivity: 117.5316 cm^3
• Polarizability: 39.94113 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.69
• LOG S: -3.97
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 8