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

• ChemBase ID: 652444
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(nnn(c1)C1CCN(c2nccnc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1nccnc1)NC1CCCC1
• InChI: InChI=1S/C17H23N7O/c25-17(20-13-3-1-2-4-13)15-12-24(22-21-15)14-5-9-23(10-6-14)16-11-18-7-8-19-16/h7-8,11-14H,1-6,9-10H2,(H,20,25)
• InChIKey: NCRRXKHMVXYVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.91202414
• LogD (pH = 7.4): 0.9121221
• Log P: 0.91213757
• Molar Refractivity: 105.284 cm^3
• Polarizability: 34.968815 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.25
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4