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

• ChemBase ID: 670391
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: c1(nnn(c1)CCNC(=O)CCc1ccc(cc1)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C22H25N5O4/c1-30-17-10-7-16(8-11-17)9-12-21(28)23-13-14-27-15-19(25-26-27)22(29)24-18-5-3-4-6-20(18)31-2/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: XKCCKSZFLUBOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.26103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.483393
• LogD (pH = 7.4): 2.4833372
• Log P: 2.483394
• Molar Refractivity: 128.1228 cm^3
• Polarizability: 43.955105 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.19
• LOG S: -4.47
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8