3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 834831
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C3CCCC3)CCC2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1C(=O)N1CCCC(C1)Cn1nnc(c1)C1CCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-13-18(14(2)21-20-13)19(26)24-9-5-6-15(10-24)11-25-12-17(22-23-25)16-7-3-4-8-16/h12,15-16H,3-11H2,1-2H3,(H,20,21)
• InChIKey: MAMCDQVRQWMPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.406545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0650148
• LogD (pH = 7.4): 2.065669
• Log P: 2.0656817
• Molar Refractivity: 113.0517 cm^3
• Polarizability: 37.76957 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.65
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4