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

• ChemBase ID: 856475
• Molecular Formular: C21H25N5O5S
• Molecular Mass: 459.5187
• Monoisotopic Mass: 459.15763993
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C21H25N5O5S/c1-13(18-6-5-9-32-18)23-21(28)15-12-26(25-24-15)8-7-22-20(27)14-10-16(29-2)19(31-4)17(11-14)30-3/h5-6,9-13H,7-8H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: HLIGALKERZANAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-yl)ethyl]-1-{2-[(3,4,5-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(thiophen-2-yl)ethyl]-1-{2-[(3,4,5-trimethoxyphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(2-thienyl)ethyl]-1-{2-[(3,4,5-trimethoxybenzoyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685104
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9373492
• LogD (pH = 7.4): 1.9373296
• Log P: 1.9373497
• Molar Refractivity: 130.2965 cm^3
• Polarizability: 44.834396 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.17
• LOG S: -5.7
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 7