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

• ChemBase ID: 491546
• Molecular Formular: C14H21N7O2
• Molecular Mass: 319.36224
• Monoisotopic Mass: 319.17567295
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H21N7O2/c1-11-8-12(18-23-11)9-16-14(22)13-10-21(19-17-13)7-6-20-4-2-15-3-5-20/h8,10,15H,2-7,9H2,1H3,(H,16,22)
• InChIKey: JMSUPGSTEXPRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46719
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8134649
• LogD (pH = 7.4): -2.4909105
• Log P: -0.66683537
• Molar Refractivity: 96.3781 cm^3
• Polarizability: 31.664335 Å^3
• Polar Surface Area: 101.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.43
• LOG S: -1.62
• Polar Surface Area: 101.11 Å^2
• Rotatable Bonds: 6