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

• ChemBase ID: 349196
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nnn(c1)C1CCN(c2c(C#N)cccn2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H23N7O/c20-12-14-4-3-9-21-18(14)25-10-7-16(8-11-25)26-13-17(23-24-26)19(27)22-15-5-1-2-6-15/h3-4,9,13,15-16H,1-2,5-8,10-11H2,(H,22,27)
• InChIKey: VNCHMZAFYGBFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9849782
• LogD (pH = 7.4): 1.9858804
• Log P: 1.9859062
• Molar Refractivity: 113.1625 cm^3
• Polarizability: 37.68578 Å^3
• Polar Surface Area: 99.73 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: 0.84
• LOG S: -2.85
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 4