1-{2-[(2,5-dimethoxyphenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 657666
• Molecular Formular: C19H21N5O4S
• Molecular Mass: 415.46614
• Monoisotopic Mass: 415.13142518
• SMILES: c1(nnn(c1)CCNC(=O)c1c(ccc(c1)OC)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCn1nnc(c1)C(=O)NCc1cccs1)OC
• InChI: InChI=1S/C19H21N5O4S/c1-27-13-5-6-17(28-2)15(10-13)18(25)20-7-8-24-12-16(22-23-24)19(26)21-11-14-4-3-9-29-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: MGGDVKNFLQKPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,5-dimethoxyphenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(2,5-dimethoxyphenyl)formamido]ethyl}-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(2,5-dimethoxybenzoyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564246
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6784455
• LogD (pH = 7.4): 1.6784196
• Log P: 1.6784459
• Molar Refractivity: 119.4145 cm^3
• Polarizability: 40.455406 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: 1.54
• LOG S: -5.16
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7