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

• ChemBase ID: 748679
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cnccn1
• InChI: InChI=1S/C15H21N7O/c23-15(19-5-3-13-9-17-6-7-18-13)14-11-22(21-20-14)10-12-2-1-4-16-8-12/h6-7,9,11-12,16H,1-5,8,10H2,(H,19,23)
• InChIKey: ISIUAAAFNLCJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744136
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.99708
• LogD (pH = 7.4): -3.5253575
• Log P: -0.91479725
• Molar Refractivity: 96.2731 cm^3
• Polarizability: 32.391922 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: -1.41
• LOG S: -1.61
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6