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

• ChemBase ID: 483090
• Molecular Formular: C14H22N8OS
• Molecular Mass: 350.44248
• Monoisotopic Mass: 350.16372836
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H22N8OS/c1-11-17-19-13(24-11)2-3-16-14(23)12-10-22(20-18-12)9-8-21-6-4-15-5-7-21/h10,15H,2-9H2,1H3,(H,16,23)
• InChIKey: QACHGIWBVZPMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72617
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2508044
• LogD (pH = 7.4): -2.928291
• Log P: -1.104124
• Molar Refractivity: 104.1069 cm^3
• Polarizability: 34.453598 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.71
• LOG S: -1.6
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 7