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

• ChemBase ID: 486173
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(OC)ccc1)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H23N5O4/c1-29-17-8-6-16(7-9-17)23-21(28)19-14-26(25-24-19)11-10-22-20(27)13-15-4-3-5-18(12-15)30-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: FXVALMQZEOFOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0388248
• LogD (pH = 7.4): 2.0387988
• Log P: 2.0388253
• Molar Refractivity: 123.5218 cm^3
• Polarizability: 42.116512 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.23
• LOG S: -4.24
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7