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

• ChemBase ID: 389862
• Molecular Formular: C21H22FN5O3
• Molecular Mass: 411.4294832
• Monoisotopic Mass: 411.17066781
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c(OC)cccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)NCCn1nnc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H22FN5O3/c1-30-19-9-5-3-6-15(19)12-20(28)23-10-11-27-14-18(25-26-27)21(29)24-13-16-7-2-4-8-17(16)22/h2-9,14H,10-13H2,1H3,(H,23,28)(H,24,29)
• InChIKey: ZXZINUIUMGMGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.607006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0461028
• LogD (pH = 7.4): 2.0460792
• Log P: 2.0461032
• Molar Refractivity: 120.3292 cm^3
• Polarizability: 40.94784 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -5.18
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8