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

• ChemBase ID: 640057
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC(c1ccncc1)O
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC(c1ccncc1)O
• InChI: InChI=1S/C16H23N7O2/c24-15(13-1-3-17-4-2-13)11-19-16(25)14-12-23(21-20-14)10-9-22-7-5-18-6-8-22/h1-4,12,15,18,24H,5-11H2,(H,19,25)
• InChIKey: BEFICUAVZNMHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.691272
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.4097815
• LogD (pH = 7.4): -2.986076
• Log P: -1.1604214
• Molar Refractivity: 104.1142 cm^3
• Polarizability: 35.43352 Å^3
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -2.16
• LOG S: 0.12
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 7