1-[2-(piperazin-1-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 820393
• Molecular Formular: C13H21N9OS
• Molecular Mass: 351.43054
• Monoisotopic Mass: 351.15897734
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H21N9OS/c23-12(15-3-8-24-13-16-10-17-19-13)11-9-22(20-18-11)7-6-21-4-1-14-2-5-21/h9-10,14H,1-8H2,(H,15,23)(H,16,17,19)
• InChIKey: DHKLDCJJLKLNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperazin-1-ylethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.401304
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.6072938
• LogD (pH = 7.4): -2.3561683
• Log P: -2.1600623
• Molar Refractivity: 105.0819 cm^3
• Polarizability: 34.761314 Å^3
• Polar Surface Area: 116.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.44
• LOG S: -1.84
• Polar Surface Area: 116.65 Å^2
• Rotatable Bonds: 8