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

• ChemBase ID: 766459
• Molecular Formular: C21H25N5O4S
• Molecular Mass: 443.5193
• Monoisotopic Mass: 443.16272531
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(c(cc1)OC)OC)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C21H25N5O4S/c1-14(19-5-4-10-31-19)23-21(28)16-13-26(25-24-16)9-8-22-20(27)12-15-6-7-17(29-2)18(11-15)30-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: MTZKAUWKXNHPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.075186
• LogD (pH = 7.4): 2.0751665
• Log P: 2.0751863
• Molar Refractivity: 127.8847 cm^3
• Polarizability: 44.31901 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.35
• LOG S: -5.11
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8