1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 485813
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1C)Cc1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H22N6O/c1-14-18(22-23-25(14)12-15-6-3-2-4-7-15)19(26)24-11-5-8-16(13-24)17-9-10-20-21-17/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,20,21)
• InChIKey: DDKWDAFMESFTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0869246
• LogD (pH = 7.4): 2.0870821
• Log P: 2.0870845
• Molar Refractivity: 111.9092 cm^3
• Polarizability: 37.109924 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: 0.73
• LOG S: -2.38
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4