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

• ChemBase ID: 754383
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(c(cc1)OC)OC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25N5O4/c1-15-4-6-16(7-5-15)13-24-22(29)18-14-27(26-25-18)11-10-23-21(28)17-8-9-19(30-2)20(12-17)31-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: OLUZNDWUSMIQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 2.12
• LOG S: -5.62
• Polar Surface Area: 107.37 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.720001
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2789855
• LogD (pH = 7.4): 2.2789676
• Log P: 2.278986
• Molar Refractivity: 127.5658 cm^3
• Polarizability: 43.488358 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9