1-(2-aminoethyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 317120
• Molecular Formular: C14H20N8O
• Molecular Mass: 316.3616
• Monoisotopic Mass: 316.1760073
• SMILES: c1(nnn(c1)CCN)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C14H20N8O/c15-3-7-22-10-12(19-20-22)14(23)18-11-2-1-6-21(9-11)13-8-16-4-5-17-13/h4-5,8,10-11H,1-3,6-7,9,15H2,(H,18,23)
• InChIKey: DFWTUZBHRMPXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(1-pyrazin-2-ylpiperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827357
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7822232
• LogD (pH = 7.4): -2.9540846
• Log P: -0.78214514
• Molar Refractivity: 96.5998 cm^3
• Polarizability: 31.719172 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.75
• LOG S: -1.32
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5