1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-3-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 865270
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)C1CN(c2c(C#N)ccc(n2)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H25N7O/c1-14-8-9-15(11-21)19(22-14)26-10-4-7-17(12-26)27-13-18(24-25-27)20(28)23-16-5-2-3-6-16/h8-9,13,16-17H,2-7,10,12H2,1H3,(H,23,28)
• InChIKey: HQNCWHQYNBHFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-3-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-3-yl]-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-3-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5700068
• LogD (pH = 7.4): 2.574606
• Log P: 2.5746794
• Molar Refractivity: 117.5332 cm^3
• Polarizability: 39.44588 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: 1.33
• LOG S: -3.37
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 4