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

• ChemBase ID: 547053
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)COC)CCC2)c([nH]nc1C)C
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)C(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H24N6O2/c1-11-15(12(2)18-17-11)16(23)21-6-4-5-13(7-21)8-22-9-14(10-24-3)19-20-22/h9,13H,4-8,10H2,1-3H3,(H,17,18)
• InChIKey: NKYIVEDGADNEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.406545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22196276
• LogD (pH = 7.4): 0.22261399
• Log P: 0.22262652
• Molar Refractivity: 102.9039 cm^3
• Polarizability: 33.77917 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.61
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5