1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 773794
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(n(ncc1C)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1cnn(c1CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C16H23N5/c1-14-10-18-19(2)16(14)13-21-8-6-20(7-9-21)12-15-4-3-5-17-11-15/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: BQEVABMGNYEOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(2,4-dimethylpyrazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9494666
• LogD (pH = 7.4): 0.72346264
• Log P: 1.1298454
• Molar Refractivity: 96.9286 cm^3
• Polarizability: 32.729465 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.63
• LOG S: 0.55
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4