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

• ChemBase ID: 548760
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25N5O3/c1-16-6-8-17(9-7-16)14-24-22(29)20-15-27(26-25-20)11-10-23-21(28)13-18-4-3-5-19(12-18)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: WEGHOOCPXOSWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4168222
• LogD (pH = 7.4): 2.416804
• Log P: 2.4168227
• Molar Refractivity: 125.154 cm^3
• Polarizability: 42.998768 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: 2.15
• LOG S: -5.33
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8