3-(4-benzyl-1H-pyrazol-5-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 362189
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-12-27-20(10-11-24-27)22(28)26-13-6-9-18(16-26)21-19(15-23-25-21)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,2,6,9,12-14,16H2,1H3,(H,23,25)
• InChIKey: VPDDHRRRRMBCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-(2-propylpyrazole-3-carbonyl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.049067
• LogD (pH = 7.4): 3.0491993
• Log P: 3.049201
• Molar Refractivity: 123.0492 cm^3
• Polarizability: 41.656654 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.57
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6