1-[2-(piperidin-2-yl)ethyl]-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 347845
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccncn1
• InChI: InChI=1S/C15H21N7O/c23-15(18-9-13-4-7-16-11-19-13)14-10-22(21-20-14)8-5-12-3-1-2-6-17-12/h4,7,10-12,17H,1-3,5-6,8-9H2,(H,18,23)
• InChIKey: ICVRSPGKRBEFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]-N-(pyrimidin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperidin-2-ylethyl)-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.575101
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2644866
• LogD (pH = 7.4): -2.8472273
• Log P: -0.22592463
• Molar Refractivity: 97.0782 cm^3
• Polarizability: 32.393955 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.24
• LOG S: -1.75
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6