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

• ChemBase ID: 649886
• Molecular Formular: C20H23N5O4S
• Molecular Mass: 429.49272
• Monoisotopic Mass: 429.14707524
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C20H23N5O4S/c1-13(17-8-5-11-30-17)22-20(27)15-12-25(24-23-15)10-9-21-19(26)14-6-4-7-16(28-2)18(14)29-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: NCTIPCUOLDCCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0950205
• LogD (pH = 7.4): 2.095001
• Log P: 2.095021
• Molar Refractivity: 123.8333 cm^3
• Polarizability: 42.285587 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: 1.5
• LOG S: -5.43
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7