1-[2-(piperazin-1-yl)ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 756538
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1nccs1
• InChI: InChI=1S/C14H21N7OS/c22-14(17-2-1-13-16-5-10-23-13)12-11-21(19-18-12)9-8-20-6-3-15-4-7-20/h5,10-11,15H,1-4,6-9H2,(H,17,22)
• InChIKey: OTMNMIQIEWSGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperazin-1-ylethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4905035
• LogD (pH = 7.4): -2.167614
• Log P: -0.34344202
• Molar Refractivity: 99.5434 cm^3
• Polarizability: 33.52174 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -2.41
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7